N-(5-cyano-2-methylphenyl)azepane-1-carboxamide

C15H19N3O — CID 78983990

IUPACN-(5-cyano-2-methylphenyl)azepane-1-carboxamide
SMILESCc1ccc(C#N)cc1NC(=O)N1CCCCCC1
InChIInChI=1S/C15H19N3O/c1-12-6-7-13(11-16)10-14(12)17-15(19)18-8-4-2-3-5-9-18/h6-7,10H,2-5,8-9H2,1H3,(H,17,19)
InChIKeyMHTBBOUQFQNRKO-UHFFFAOYSA-N
MW257.34 g/mol
LogP3.27
Rot. Bonds1

About N-(5-cyano-2-methylphenyl)azepane-1-carboxamide

N-(5-cyano-2-methylphenyl)azepane-1-carboxamide (PubChem CID 78983990) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is N-(5-cyano-2-methylphenyl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(5-cyano-2-methylphenyl)azepane-1-carboxamide
PubChem CID78983990
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC NameN-(5-cyano-2-methylphenyl)azepane-1-carboxamide
SMILESCc1ccc(C#N)cc1NC(=O)N1CCCCCC1
InChIInChI=1S/C15H19N3O/c1-12-6-7-13(11-16)10-14(12)17-15(19)18-8-4-2-3-5-9-18/h6-7,10H,2-5,8-9H2,1H3,(H,17,19)
InChIKeyMHTBBOUQFQNRKO-UHFFFAOYSA-N
XLogP3.27
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]pyrrolidine-1-carboxamide
CID 79161151
(2S)-1-[(5-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 62105065
N-(4-cyanophenyl)piperidine-1-carboxamide
CID 89462027
N-(2-methylphenyl)azepane-1-carboxamide
CID 19165583
N-(5-cyano-2-methylphenyl)-1-methylcyclohexane-1-carboxamide
CID 105002347
methyl N-(5-cyano-2-methylphenyl)carbamate
CID 62065723
N-(5-cyano-2-methylphenyl)-1-methylcyclopentane-1-carboxamide
CID 78981313
N-(5-cyano-2-methoxyphenyl)-4-methylazepane-1-carboxamide
CID 49286681
(2R)-N-(5-cyano-2-methylphenyl)-2-(3-fluorophenyl)morpholine-4-carboxamide
CID 95183668
methyl 2-(5-cyano-2-methylanilino)-2-oxoacetate
CID 112617117
N-(5-cyano-2-pyridinyl)azocane-1-carboxamide
CID 126839121
N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrrolidine-1-carboxamide
CID 47039794

Frequently Asked Questions

What is the IUPAC name of N-(5-cyano-2-methylphenyl)azepane-1-carboxamide?
The IUPAC name of N-(5-cyano-2-methylphenyl)azepane-1-carboxamide (CID 78983990) is N-(5-cyano-2-methylphenyl)azepane-1-carboxamide.
What is the SMILES notation for N-(5-cyano-2-methylphenyl)azepane-1-carboxamide?
The canonical SMILES for N-(5-cyano-2-methylphenyl)azepane-1-carboxamide is Cc1ccc(C#N)cc1NC(=O)N1CCCCCC1.
What is the InChIKey of N-(5-cyano-2-methylphenyl)azepane-1-carboxamide?
The InChIKey is MHTBBOUQFQNRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-12-6-7-13(11-16)10-14(12)17-15(19)18-8-4-2-3-5-9-18/h6-7,10H,2-5,8-9H2,1H3,(H,17,19).
What are the key properties of N-(5-cyano-2-methylphenyl)azepane-1-carboxamide?
N-(5-cyano-2-methylphenyl)azepane-1-carboxamide has a molecular weight of 257.34 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyano-2-methylphenyl)azepane-1-carboxamide is sourced from PubChem (CID 78983990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).