4-cyano-N-[(1-methylpyrrol-3-yl)methyl]benzamide

C14H13N3O — CID 103722004

IUPAC4-cyano-N-[(1-methylpyrrol-3-yl)methyl]benzamide
SMILESCn1ccc(CNC(=O)c2ccc(C#N)cc2)c1
InChIInChI=1S/C14H13N3O/c1-17-7-6-12(10-17)9-16-14(18)13-4-2-11(8-15)3-5-13/h2-7,10H,9H2,1H3,(H,16,18)
InChIKeyYBFFVAKXSYRPMN-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.83
Rot. Bonds3

About 4-cyano-N-[(1-methylpyrrol-3-yl)methyl]benzamide

4-cyano-N-[(1-methylpyrrol-3-yl)methyl]benzamide (PubChem CID 103722004) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 4-cyano-N-[(1-methylpyrrol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[(1-methylpyrrol-3-yl)methyl]benzamide
PubChem CID103722004
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name4-cyano-N-[(1-methylpyrrol-3-yl)methyl]benzamide
SMILESCn1ccc(CNC(=O)c2ccc(C#N)cc2)c1
InChIInChI=1S/C14H13N3O/c1-17-7-6-12(10-17)9-16-14(18)13-4-2-11(8-15)3-5-13/h2-7,10H,9H2,1H3,(H,16,18)
InChIKeyYBFFVAKXSYRPMN-UHFFFAOYSA-N
XLogP1.83
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyano-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 61343888
N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide
CID 177456736
N-[(4-cyanophenyl)methyl]-4-pyrrol-1-ylbenzamide
CID 134035332
N-[(4-cyanophenyl)methyl]-4-propan-2-ylbenzamide
CID 46591553
N-[(4-cyanophenyl)methyl]-1-methylpyrazole-4-carboxamide
CID 47161871
4-(2-cyanoacetyl)-N-[(4-cyanophenyl)methyl]benzamide
CID 170943860
4-cyano-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide
CID 103723821
N-[(4-cyanophenyl)methyl]-4-hydrazinylbenzamide
CID 62269661
tert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate
CID 46591116
4-fluoro-N-[(1-methylpyrrol-3-yl)methyl]-3-(trifluoromethyl)benzamide
CID 103721975
4-cyano-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]benzamide
CID 30380859
4-cyano-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)benzamide
CID 134025287

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(1-methylpyrrol-3-yl)methyl]benzamide?
The IUPAC name of 4-cyano-N-[(1-methylpyrrol-3-yl)methyl]benzamide (CID 103722004) is 4-cyano-N-[(1-methylpyrrol-3-yl)methyl]benzamide.
What is the SMILES notation for 4-cyano-N-[(1-methylpyrrol-3-yl)methyl]benzamide?
The canonical SMILES for 4-cyano-N-[(1-methylpyrrol-3-yl)methyl]benzamide is Cn1ccc(CNC(=O)c2ccc(C#N)cc2)c1.
What is the InChIKey of 4-cyano-N-[(1-methylpyrrol-3-yl)methyl]benzamide?
The InChIKey is YBFFVAKXSYRPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c1-17-7-6-12(10-17)9-16-14(18)13-4-2-11(8-15)3-5-13/h2-7,10H,9H2,1H3,(H,16,18).
What are the key properties of 4-cyano-N-[(1-methylpyrrol-3-yl)methyl]benzamide?
4-cyano-N-[(1-methylpyrrol-3-yl)methyl]benzamide has a molecular weight of 239.28 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(1-methylpyrrol-3-yl)methyl]benzamide is sourced from PubChem (CID 103722004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).