N-(4-(5-Cyano-1-methyl-1H-pyrrol-2-yl)phenyl)-3-methylbutanamide

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Basic information

CAS: 921631-40-5
Standard SMILES: CC(C)CC(=O)Nc1ccc(-c2ccc(C#N)n2C)cc1
InChIKey: KIQORVZTLMGMOA-UHFFFAOYSA-N
Molecular formula: C17H19N3O
Average molar mass: 281.35 g/mol
Monoisotopic mass: 281.15281224

Names & identifiers

Preferred name: N-(4-(5-Cyano-1-methyl-1H-pyrrol-2-yl)phenyl)-3-methylbutanamide
IUPAC: N-[4-(5-cyano-1-methylpyrrol-2-yl)phenyl]-3-methylbutanamide

Names & synonyms

921631-40-5N-(4-(5-Cyano-1-methyl-1H-pyrrol-2-yl)phenyl)-3-methylbutanamiden-[4-(5-cyano-1-methyl-1h-pyrrol-2-yl)phenyl]-3-methylbutanamideSCHEMBL3174915DTXSID00581248KIQORVZTLMGMOA-UHFFFAOYSA-NN-[4-(5-cyano-1-methyl-1H-pyrrol-2-yl)phenyl]-3-methyl butanamide

Database identifiers

CAS: 921631-40-5
PubChem CID: 16037460
DTXSID: DTXSID00581248

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 57.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 21
Formal charge: 0
Complexity: 404

Related reactions

3 records

New reaction record

HRID 1593554As productuspto-grants-2007_11

HRID 1993944As productuspto-grants-2010_01

HRID 2335367As productTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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