[2-(methylamino)acetyl] octadecanoate

C21H41NO3 — CID 57485427

IUPAC[2-(methylamino)acetyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)CNC
InChIInChI=1S/C21H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)25-21(24)19-22-2/h22H,3-19H2,1-2H3
InChIKeyYIXWYPVPRPMYHW-UHFFFAOYSA-N
MW355.56 g/mol
LogP5.54
Rot. Bonds18

About [2-(methylamino)acetyl] octadecanoate

[2-(methylamino)acetyl] octadecanoate (PubChem CID 57485427) has the molecular formula C21H41NO3 and a molecular weight of 355.56 g/mol. Its IUPAC name is [2-(methylamino)acetyl] octadecanoate.

Molecular Properties

Compound Name[2-(methylamino)acetyl] octadecanoate
PubChem CID57485427
Molecular FormulaC21H41NO3
Molecular Weight355.56 g/mol
Exact Mass355.31
IUPAC Name[2-(methylamino)acetyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)CNC
InChIInChI=1S/C21H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)25-21(24)19-22-2/h22H,3-19H2,1-2H3
InChIKeyYIXWYPVPRPMYHW-UHFFFAOYSA-N
XLogP5.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.56
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

azane;[2-(methylamino)acetyl] tetradecanoate
CID 87240252
CID 175839968
CID 175839968
CID 175920376
CID 175920376
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
henicosanoyl docosanoate
CID 175302110
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209
diheptanoyl propanedioate
CID 57094190
ethane;octadecanoyl octadecanoate
CID 174636018
dodecanoyl dodecanoate;sulfane
CID 174888621
[2-(ethylamino)acetyl] dodecanoate
CID 87803500

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)acetyl] octadecanoate?
The IUPAC name of [2-(methylamino)acetyl] octadecanoate (CID 57485427) is [2-(methylamino)acetyl] octadecanoate.
What is the SMILES notation for [2-(methylamino)acetyl] octadecanoate?
The canonical SMILES for [2-(methylamino)acetyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(=O)CNC.
What is the InChIKey of [2-(methylamino)acetyl] octadecanoate?
The InChIKey is YIXWYPVPRPMYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)25-21(24)19-22-2/h22H,3-19H2,1-2H3.
What are the key properties of [2-(methylamino)acetyl] octadecanoate?
[2-(methylamino)acetyl] octadecanoate has a molecular weight of 355.56 g/mol, XLogP of 5.54, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)acetyl] octadecanoate is sourced from PubChem (CID 57485427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).