Docosanamide

CAS 3061-75-4  ·  C22H45NO  ·  MW 339.6 g/mol

Loading molecule...
3D model Docosanamide, CAS 3061-75-4, molecular formula C22H45NO, molar mass 339.6 g/mol
About Docosanamide

Docosanamide is a chemical compound registered under number CAS 3061-75-4, with the molecular formula C22H45NO, and a molar mass of 339.6 g/mol.

The molecule contains 69 atoms connected by 68 chemical bonds. The full systematic IUPAC name of this compound is docosanamide. The interactive 3D model above lets you view the spatial arrangement of the atoms — you can rotate it with the mouse, zoom with the scroll wheel, and switch between skeletal / Ball & Stick / Space Fill visualization modes.

In terms of physicochemical properties, the partition coefficient logP = 9 (positive value, a lipophilic compound), polar surface area PSA = 43.1 Ų, 1 donors and 1 hydrogen bond acceptors. These parameters are key when assessing bioavailability and interaction with biomolecules.

Chemical data for this compound comes from PubChem (NIH NLM NCBI), one of the world's largest chemical databases. All information is updated automatically and enriched with GHS hazard statement translations compliant with the CLP Regulation (EC 1272/2008). The widget above may be used for educational, research and commercial purposes.

Physicochemical properties
Molecular formulaC22H45NO
Molar mass339.6 g/mol
IUPACdocosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)N
InChIKeyORAWFNKFUWGRJG-UHFFFAOYSA-N
logP (XLogP3)9
PSA43.1 Ų
HBD / HBA1 / 1
PubChem CIDCID 76468 ↗
Scientific literature

Related literature

1 articles · 1 open access · Sources: PubMed, OpenAlex, Semantic Scholar

Filters:Export:📄 BibTeX📑 RIS📋 EndNote🔧 CSL-JSON

Data from PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary generated by Semantic Scholar TLDR. Articles marked with require paid access.

Synonyms
Docosanamide · Behenamide · Behenic amide · Docsoamide · UNII-DI790A5561 · EINECS 221-304-1 · LUTAMIDE BR · BEHENAMIDE [INCI] · DI790A5561 · EC 221-304-1 · RefChem:135355 · DTXCID8038223 · ORAWFNKFUWGRJG-UHFFFAOYSA-N · 3061-75-4 · Behenic acid amide
Data sources
Related molecules
📜 License & provenancePREDICTED MODEL · NOT VERIFIEDMolGod_License_1
PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors

No source 3-D conformer was available to MolGod for this substance. MolGod Scientific computed this geometry from the structural formula with RDKit 2026.03.6 (ETKDGv3 conformer generation, MMFF94 force-field optimisation; lowest-energy converged conformer of a fixed-seed set). It is not a measured structure, it does not come from PubChem, and it has not been compared with experimental data. It shows one possible conformation.

Methods and references
  1. RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
  2. Riniker S, Landrum GA. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 2015, 55, 2562-2574. doi:10.1021/acs.jcim.5b00654
  3. Wang S, Witek J, Landrum GA, Riniker S. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 2020, 60, 2044-2058. doi:10.1021/acs.jcim.0c00025
  4. Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519. doi:10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
  5. Tosco P, Stiefl N, Landrum G. Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminform. 2014, 6, 37. doi:10.1186/s13321-014-0037-3
  6. Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J. Cheminform. 2015, 7, 23. doi:10.1186/s13321-015-0068-4
  7. Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/76468
  8. Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)
Docosanamide (CAS 3061-75-4), C22H45NO - 3D ball-and-stick molecular model, engraved element symbols (C H N O), MolGod STL previewDownload image

MG-STL-3061-75-4-ENGRAVED · 742,906 △ · 35 MB · SHA-256 1bda325a083afb65

Download 3D model · ENGRAVED · C H N O

Docosanamide (CAS 3061-75-4), C22H45NO - 3D ball-and-stick molecular model, MolGod STL previewDownload image

MG-STL-3061-75-4-NORMAL · 28,704 △ · 1 MB · SHA-256 88bc27e767d5b4b9

Download 3D model

Model
Docosanamide · 3061-75-4
InChIKey
ORAWFNKFUWGRJG-UHFFFAOYSA-N
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — Docosanamide (CAS 3061-75-4)
License & provenance record
Docosanamide (CAS 3061-75-4) →
MolGod molecule record
Docosanamide →
Source data
PubChem CID 76468 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
88bc27e767d5b4b9a0621c4800c77965de71c5b098b29099fe08d0941d599d18
MD5 (STL)
7ff62fa6a53748f3fe539d49b6327c73
Model identifier
MG-STL-3061-75-4
Transformation
MolGod Scientific ball-and-stick mesh
Changes
PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons
not published yet

This license applies to the MolGod-created STL mesh, not automatically to third-party source material.

—