methyl N-(cyanomethyl)-N-dodecylcarbamate

C16H30N2O2 — CID 11011471

IUPACmethyl N-(cyanomethyl)-N-dodecylcarbamate
SMILESCCCCCCCCCCCCN(CC#N)C(=O)OC
InChIInChI=1S/C16H30N2O2/c1-3-4-5-6-7-8-9-10-11-12-14-18(15-13-17)16(19)20-2/h3-12,14-15H2,1-2H3
InChIKeyNGXRJYUFICAHMF-UHFFFAOYSA-N
MW282.43 g/mol
LogP4.50
Rot. Bonds12

About methyl N-(cyanomethyl)-N-dodecylcarbamate

methyl N-(cyanomethyl)-N-dodecylcarbamate (PubChem CID 11011471) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is methyl N-(cyanomethyl)-N-dodecylcarbamate.

Molecular Properties

Compound Namemethyl N-(cyanomethyl)-N-dodecylcarbamate
PubChem CID11011471
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Namemethyl N-(cyanomethyl)-N-dodecylcarbamate
SMILESCCCCCCCCCCCCN(CC#N)C(=O)OC
InChIInChI=1S/C16H30N2O2/c1-3-4-5-6-7-8-9-10-11-12-14-18(15-13-17)16(19)20-2/h3-12,14-15H2,1-2H3
InChIKeyNGXRJYUFICAHMF-UHFFFAOYSA-N
XLogP4.50
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl N-(cyanomethyl)-N-dodecylcarbamate 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 N-hexyl-N-methylcarbamate
CID 14923771
ethyl N,N-didodecylcarbamate
CID 70629624
ethyl N-[6-[ethoxycarbonyl(octyl)amino]hexyl]-N-octylcarbamate
CID 23053337
ethyl N,N-di(heptadecyl)carbamate
CID 70629745
N,N,N',N'-tetrahexyloxamide
CID 6424911
methyl N-butyl-N-(2-methylpropyl)carbamate
CID 170640282
octyl N,N-di(nonyl)carbamate
CID 168918776
octyl N,N-di(undecyl)carbamate
CID 168918683
propyl N,N-diheptylcarbamate
CID 168918832
N-heptadecyl-N-tridecylacetamide
CID 172567567
2-[cyanomethyl(pentyl)amino]acetonitrile
CID 88709029
hexyl(octadecyl)carbamic acid
CID 87702094

Frequently Asked Questions

What is the IUPAC name of methyl N-(cyanomethyl)-N-dodecylcarbamate?
The IUPAC name of methyl N-(cyanomethyl)-N-dodecylcarbamate (CID 11011471) is methyl N-(cyanomethyl)-N-dodecylcarbamate.
What is the SMILES notation for methyl N-(cyanomethyl)-N-dodecylcarbamate?
The canonical SMILES for methyl N-(cyanomethyl)-N-dodecylcarbamate is CCCCCCCCCCCCN(CC#N)C(=O)OC.
What is the InChIKey of methyl N-(cyanomethyl)-N-dodecylcarbamate?
The InChIKey is NGXRJYUFICAHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-3-4-5-6-7-8-9-10-11-12-14-18(15-13-17)16(19)20-2/h3-12,14-15H2,1-2H3.
What are the key properties of methyl N-(cyanomethyl)-N-dodecylcarbamate?
methyl N-(cyanomethyl)-N-dodecylcarbamate has a molecular weight of 282.43 g/mol, XLogP of 4.50, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(cyanomethyl)-N-dodecylcarbamate is sourced from PubChem (CID 11011471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).