phenyl N-benzyl-N-(cyanomethyl)carbamate

C16H14N2O2 — CID 61357041

IUPACphenyl N-benzyl-N-(cyanomethyl)carbamate
SMILESN#CCN(Cc1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C16H14N2O2/c17-11-12-18(13-14-7-3-1-4-8-14)16(19)20-15-9-5-2-6-10-15/h1-10H,12-13H2
InChIKeyQRKOVPYYCIRSBO-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.21
Rot. Bonds4

About phenyl N-benzyl-N-(cyanomethyl)carbamate

phenyl N-benzyl-N-(cyanomethyl)carbamate (PubChem CID 61357041) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is phenyl N-benzyl-N-(cyanomethyl)carbamate.

Molecular Properties

Compound Namephenyl N-benzyl-N-(cyanomethyl)carbamate
PubChem CID61357041
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Namephenyl N-benzyl-N-(cyanomethyl)carbamate
SMILESN#CCN(Cc1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C16H14N2O2/c17-11-12-18(13-14-7-3-1-4-8-14)16(19)20-15-9-5-2-6-10-15/h1-10H,12-13H2
InChIKeyQRKOVPYYCIRSBO-UHFFFAOYSA-N
XLogP3.21
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze phenyl N-benzyl-N-(cyanomethyl)carbamate 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

4-[benzyl(cyanomethyl)amino]-4-oxobutanoic acid
CID 54916538
N-benzyl-N-(cyanomethyl)prop-2-enamide
CID 61042063
(E)-4-[benzyl(cyanomethyl)amino]-4-oxobut-2-enoic acid
CID 54916537
N-benzyl-N-(cyanomethyl)cyclopropanecarboxamide
CID 61035902
ethyl 2-[benzyl(phenoxycarbonyl)amino]acetate
CID 163811694
N-benzyl-N-(cyanomethyl)furan-2-carboxamide
CID 61035761
1-(aminomethyl)-N-benzyl-N-(cyanomethyl)cyclopropane-1-carboxamide
CID 115452974
N-benzyl-3-bromo-N-(cyanomethyl)thiophene-2-carboxamide
CID 61381743
N-benzyl-6-bromo-N-(cyanomethyl)pyridine-2-carboxamide
CID 103889818
N,N-bis(cyanomethyl)-2-phenoxyacetamide
CID 842502
3-amino-N-benzyl-N-(cyanomethyl)-2,2-dimethylpropanamide
CID 115426492
3-amino-N-benzyl-N-(cyanomethyl)-2-methylpropanamide
CID 55104706

Frequently Asked Questions

What is the IUPAC name of phenyl N-benzyl-N-(cyanomethyl)carbamate?
The IUPAC name of phenyl N-benzyl-N-(cyanomethyl)carbamate (CID 61357041) is phenyl N-benzyl-N-(cyanomethyl)carbamate.
What is the SMILES notation for phenyl N-benzyl-N-(cyanomethyl)carbamate?
The canonical SMILES for phenyl N-benzyl-N-(cyanomethyl)carbamate is N#CCN(Cc1ccccc1)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl N-benzyl-N-(cyanomethyl)carbamate?
The InChIKey is QRKOVPYYCIRSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c17-11-12-18(13-14-7-3-1-4-8-14)16(19)20-15-9-5-2-6-10-15/h1-10H,12-13H2.
What are the key properties of phenyl N-benzyl-N-(cyanomethyl)carbamate?
phenyl N-benzyl-N-(cyanomethyl)carbamate has a molecular weight of 266.30 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-benzyl-N-(cyanomethyl)carbamate is sourced from PubChem (CID 61357041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).