3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[(3-methylphenyl)methyl]propanamide

C31H31N3O — CID 46099491

IUPAC3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[(3-methylphenyl)methyl]propanamide
SMILESCc1cccc(CNC(=O)CCc2ccc(-c3ccc(C)cc3C)n2-c2ccc(CC#N)cc2)c1
InChIInChI=1S/C31H31N3O/c1-22-5-4-6-26(20-22)21-33-31(35)16-13-28-12-15-30(29-14-7-23(2)19-24(29)3)34(28)27-10-8-25(9-11-27)17-18-32/h4-12,14-15,19-20H,13,16-17,21H2,1-3H3,(H,33,35)
InChIKeyXYYROMPCGBANKU-UHFFFAOYSA-N
MW461.61 g/mol
LogP6.38
Rot. Bonds8

About 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[(3-methylphenyl)methyl]propanamide

3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[(3-methylphenyl)methyl]propanamide (PubChem CID 46099491) has the molecular formula C31H31N3O and a molecular weight of 461.61 g/mol. Its IUPAC name is 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[(3-methylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[(3-methylphenyl)methyl]propanamide
PubChem CID46099491
Molecular FormulaC31H31N3O
Molecular Weight461.61 g/mol
Exact Mass461.25
IUPAC Name3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[(3-methylphenyl)methyl]propanamide
SMILESCc1cccc(CNC(=O)CCc2ccc(-c3ccc(C)cc3C)n2-c2ccc(CC#N)cc2)c1
InChIInChI=1S/C31H31N3O/c1-22-5-4-6-26(20-22)21-33-31(35)16-13-28-12-15-30(29-14-7-23(2)19-24(29)3)34(28)27-10-8-25(9-11-27)17-18-32/h4-12,14-15,19-20H,13,16-17,21H2,1-3H3,(H,33,35)
InChIKeyXYYROMPCGBANKU-UHFFFAOYSA-N
XLogP6.38
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[(3,5-difluorophenyl)methyl]propanamide
CID 46099473
3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 46099467
3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-cyclobutylpropanamide
CID 46099444
3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N,N-dipropylpropanamide
CID 46099484
2-[4-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]-5-(2,4-dimethylphenyl)pyrrol-1-yl]phenyl]acetonitrile
CID 46099454
N-[(3-methylphenyl)methyl]-3-[(4-methylphenyl)methylamino]propanamide
CID 109019412
3-[4-(2-methylimidazo[4,5-b]pyridin-3-yl)phenyl]-N-[(3-methylphenyl)methyl]propanamide
CID 46277233
3-chloro-N-[(3-methylphenyl)methyl]propanamide
CID 60913115
4-methyl-N-[(3-methylphenyl)methyl]pentanamide
CID 134063149
3-(2-fluorophenyl)-N-[(3-methylphenyl)methyl]propanamide
CID 33280259
3-methoxy-N-[(3-methylphenyl)methyl]propanamide
CID 71248457
3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-[(3-methylphenyl)methyl]propanamide
CID 134003492

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[(3-methylphenyl)methyl]propanamide?
The IUPAC name of 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[(3-methylphenyl)methyl]propanamide (CID 46099491) is 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[(3-methylphenyl)methyl]propanamide.
What is the SMILES notation for 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[(3-methylphenyl)methyl]propanamide?
The canonical SMILES for 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[(3-methylphenyl)methyl]propanamide is Cc1cccc(CNC(=O)CCc2ccc(-c3ccc(C)cc3C)n2-c2ccc(CC#N)cc2)c1.
What is the InChIKey of 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[(3-methylphenyl)methyl]propanamide?
The InChIKey is XYYROMPCGBANKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O/c1-22-5-4-6-26(20-22)21-33-31(35)16-13-28-12-15-30(29-14-7-23(2)19-24(29)3)34(28)27-10-8-25(9-11-27)17-18-32/h4-12,14-15,19-20H,13,16-17,21H2,1-3H3,(H,33,35).
What are the key properties of 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[(3-methylphenyl)methyl]propanamide?
3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[(3-methylphenyl)methyl]propanamide has a molecular weight of 461.61 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[(3-methylphenyl)methyl]propanamide is sourced from PubChem (CID 46099491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).