hexadecyl 2-[methoxycarbonyl(methyl)amino]acetate

C21H41NO4 — CID 91703021

IUPAChexadecyl 2-[methoxycarbonyl(methyl)amino]acetate
SMILESCCCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)OC
InChIInChI=1S/C21H41NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-20(23)19-22(2)21(24)25-3/h4-19H2,1-3H3
InChIKeyXRJRABOQHOYWOL-UHFFFAOYSA-N
MW371.56 g/mol
LogP5.71
Rot. Bonds17

About hexadecyl 2-[methoxycarbonyl(methyl)amino]acetate

hexadecyl 2-[methoxycarbonyl(methyl)amino]acetate (PubChem CID 91703021) has the molecular formula C21H41NO4 and a molecular weight of 371.56 g/mol. Its IUPAC name is hexadecyl 2-[methoxycarbonyl(methyl)amino]acetate.

Molecular Properties

Compound Namehexadecyl 2-[methoxycarbonyl(methyl)amino]acetate
PubChem CID91703021
Molecular FormulaC21H41NO4
Molecular Weight371.56 g/mol
Exact Mass371.30
IUPAC Namehexadecyl 2-[methoxycarbonyl(methyl)amino]acetate
SMILESCCCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)OC
InChIInChI=1S/C21H41NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-20(23)19-22(2)21(24)25-3/h4-19H2,1-3H3
InChIKeyXRJRABOQHOYWOL-UHFFFAOYSA-N
XLogP5.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.56
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze hexadecyl 2-[methoxycarbonyl(methyl)amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethanaminium, 2-(dodecyloxy)-N,N,N-trimethyl-2-oxo-, chloride (1:1)
CID 3036596
Prodeconium Bromide
CID 3083817
2-(Hexadecyloxy)-N,N,N-trimethyl-2-oxoethan-1-aminium bromide
CID 44400444
Acetic acid, (diethylamino)oxo-, octyl ester
CID 3042718
Acetic acid, (diethylamino)oxo-, nonyl ester
CID 3042719
dodecyl-N,N-dimethylaminoacetate
CID 129378
Decyl 2-dimethylaminoacetate
CID 180016
Dodecyl N,N-dimethylalaninate
CID 3025823
Dodecyl 2-(dimethylamino)propanoate hydrochloride
CID 10314021
L-Alanine, N,N-dimethyl-, dodecyl ester
CID 21149977
Ethanaminium, 2-(dodecyloxy)-N,N,N-trimethyl-2-oxo-
CID 3036597
Ethanaminium, 2-(hexadecyloxy)-N,N,N-trimethyl-2-oxo-, chloride
CID 11326397

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-[methoxycarbonyl(methyl)amino]acetate?
The IUPAC name of hexadecyl 2-[methoxycarbonyl(methyl)amino]acetate (CID 91703021) is hexadecyl 2-[methoxycarbonyl(methyl)amino]acetate.
What is the SMILES notation for hexadecyl 2-[methoxycarbonyl(methyl)amino]acetate?
The canonical SMILES for hexadecyl 2-[methoxycarbonyl(methyl)amino]acetate is CCCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)OC.
What is the InChIKey of hexadecyl 2-[methoxycarbonyl(methyl)amino]acetate?
The InChIKey is XRJRABOQHOYWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-20(23)19-22(2)21(24)25-3/h4-19H2,1-3H3.
What are the key properties of hexadecyl 2-[methoxycarbonyl(methyl)amino]acetate?
hexadecyl 2-[methoxycarbonyl(methyl)amino]acetate has a molecular weight of 371.56 g/mol, XLogP of 5.71, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-[methoxycarbonyl(methyl)amino]acetate is sourced from PubChem (CID 91703021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).