N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide

C15H12N2O — CID 177456736

IUPACN-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide
SMILESN#Cc1cc[11c](C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C15H12N2O/c16-10-12-6-8-14(9-7-12)15(18)17-11-13-4-2-1-3-5-13/h1-9H,11H2,(H,17,18)/i14-1
InChIKeyZXWNNGBHVOGRKO-UMSOTBISSA-N
MW235.27 g/mol
LogP2.49
Rot. Bonds3

About N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide

N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide (PubChem CID 177456736) has the molecular formula C15H12N2O and a molecular weight of 235.27 g/mol. Its IUPAC name is N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide
PubChem CID177456736
Molecular FormulaC15H12N2O
Molecular Weight235.27 g/mol
Exact Mass235.11
IUPAC NameN-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide
SMILESN#Cc1cc[11c](C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C15H12N2O/c16-10-12-6-8-14(9-7-12)15(18)17-11-13-4-2-1-3-5-13/h1-9H,11H2,(H,17,18)/i14-1
InChIKeyZXWNNGBHVOGRKO-UMSOTBISSA-N
XLogP2.49
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide 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-(2-cyanoacetyl)-N-[(4-cyanophenyl)methyl]benzamide
CID 170943860
N-[(4-cyanophenyl)methyl]-4-(phenylsulfamoyl)benzamide
CID 134035426
N-[(4-cyanophenyl)methyl]-4-hydrazinylbenzamide
CID 62269661
N-[(4-cyanophenyl)methyl]-4-pyrrol-1-ylbenzamide
CID 134035332
N-benzyl-4-[4-(benzylcarbamoyl)benzoyl]benzamide
CID 20598592
N-[(4-cyanophenyl)methyl]-4-propan-2-ylbenzamide
CID 46591553
4-cyano-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 18291756
N-benzyl-3-[(4-cyanophenyl)methoxy]benzamide
CID 7492266
N-[(4-cyanophenyl)methyl]-4-methyl-3-phenylbenzamide
CID 123481458
4-cyano-N-[(2-fluorophenyl)methyl]benzamide
CID 4798282
N-benzyl-4-(hydroxymethyl)benzamide
CID 4125778
tert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate
CID 46591116

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide?
The IUPAC name of N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide (CID 177456736) is N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide.
What is the SMILES notation for N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide?
The canonical SMILES for N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide is N#Cc1cc[11c](C(=O)NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide?
The InChIKey is ZXWNNGBHVOGRKO-UMSOTBISSA-N. The full InChI is InChI=1S/C15H12N2O/c16-10-12-6-8-14(9-7-12)15(18)17-11-13-4-2-1-3-5-13/h1-9H,11H2,(H,17,18)/i14-1.
What are the key properties of N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide?
N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide has a molecular weight of 235.27 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide is sourced from PubChem (CID 177456736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).