[methyl(octadecyl)amino] N-methyl-N-octadecylcarbamate

C39H80N2O2 — CID 101201104

IUPAC[methyl(octadecyl)amino] N-methyl-N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCN(C)OC(=O)N(C)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C39H80N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(3)39(42)43-41(4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-38H2,1-4H3
InChIKeyJDTMYCRCWICTJU-UHFFFAOYSA-N
MW609.08 g/mol
LogP13.42
Rot. Bonds35

About [methyl(octadecyl)amino] N-methyl-N-octadecylcarbamate

[methyl(octadecyl)amino] N-methyl-N-octadecylcarbamate (PubChem CID 101201104) has the molecular formula C39H80N2O2 and a molecular weight of 609.08 g/mol. Its IUPAC name is [methyl(octadecyl)amino] N-methyl-N-octadecylcarbamate.

Molecular Properties

Compound Name[methyl(octadecyl)amino] N-methyl-N-octadecylcarbamate
PubChem CID101201104
Molecular FormulaC39H80N2O2
Molecular Weight609.08 g/mol
Exact Mass608.62
IUPAC Name[methyl(octadecyl)amino] N-methyl-N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCN(C)OC(=O)N(C)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C39H80N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(3)39(42)43-41(4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-38H2,1-4H3
InChIKeyJDTMYCRCWICTJU-UHFFFAOYSA-N
XLogP13.42
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.08
LogP ≤ 513.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [methyl(octadecyl)amino] N-methyl-N-octadecylcarbamate 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

[methyl(tridecyl)amino] acetate
CID 87650867
methyl N-hexyl-N-methylcarbamate
CID 14923771
ethyl N-methyl-N-octylcarbamate
CID 15790108
undecyl N-methyl-N-pentylcarbamate
CID 54297307
propan-2-yl N-methyl-N-octylcarbamate
CID 166755395
propan-2-yl N-hexyl-N-methylcarbamate
CID 88569732
hexadecyl(methyl)carbamic acid
CID 15173799
N-decyl-N-methylacetamide
CID 22114742
ethyl N-[6-[ethoxycarbonyl(methyl)amino]hexyl]-N-methylcarbamate
CID 87185486
ethane;N-methyl-N-octylacetamide
CID 142531459
N-hexyl-N-methylcarbamoyl chloride
CID 23509235
amino N-butyl-N-methylcarbamate
CID 143838747

Frequently Asked Questions

What is the IUPAC name of [methyl(octadecyl)amino] N-methyl-N-octadecylcarbamate?
The IUPAC name of [methyl(octadecyl)amino] N-methyl-N-octadecylcarbamate (CID 101201104) is [methyl(octadecyl)amino] N-methyl-N-octadecylcarbamate.
What is the SMILES notation for [methyl(octadecyl)amino] N-methyl-N-octadecylcarbamate?
The canonical SMILES for [methyl(octadecyl)amino] N-methyl-N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCN(C)OC(=O)N(C)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of [methyl(octadecyl)amino] N-methyl-N-octadecylcarbamate?
The InChIKey is JDTMYCRCWICTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H80N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(3)39(42)43-41(4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-38H2,1-4H3.
What are the key properties of [methyl(octadecyl)amino] N-methyl-N-octadecylcarbamate?
[methyl(octadecyl)amino] N-methyl-N-octadecylcarbamate has a molecular weight of 609.08 g/mol, XLogP of 13.42, 35 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(octadecyl)amino] N-methyl-N-octadecylcarbamate is sourced from PubChem (CID 101201104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).