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

C27H29N3O — CID 46099444

IUPAC3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-cyclobutylpropanamide
SMILESCc1ccc(-c2ccc(CCC(=O)NC3CCC3)n2-c2ccc(CC#N)cc2)c(C)c1
InChIInChI=1S/C27H29N3O/c1-19-6-13-25(20(2)18-19)26-14-11-24(12-15-27(31)29-22-4-3-5-22)30(26)23-9-7-21(8-10-23)16-17-28/h6-11,13-14,18,22H,3-5,12,15-16H2,1-2H3,(H,29,31)
InChIKeyOKAARTFHJRAJCT-UHFFFAOYSA-N
MW411.55 g/mol
LogP5.43
Rot. Bonds7

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

3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-cyclobutylpropanamide (PubChem CID 46099444) has the molecular formula C27H29N3O and a molecular weight of 411.55 g/mol. Its IUPAC name is 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-cyclobutylpropanamide.

Molecular Properties

Compound Name3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-cyclobutylpropanamide
PubChem CID46099444
Molecular FormulaC27H29N3O
Molecular Weight411.55 g/mol
Exact Mass411.23
IUPAC Name3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-cyclobutylpropanamide
SMILESCc1ccc(-c2ccc(CCC(=O)NC3CCC3)n2-c2ccc(CC#N)cc2)c(C)c1
InChIInChI=1S/C27H29N3O/c1-19-6-13-25(20(2)18-19)26-14-11-24(12-15-27(31)29-22-4-3-5-22)30(26)23-9-7-21(8-10-23)16-17-28/h6-11,13-14,18,22H,3-5,12,15-16H2,1-2H3,(H,29,31)
InChIKeyOKAARTFHJRAJCT-UHFFFAOYSA-N
XLogP5.43
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.43
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-methylphenyl)methyl]propanamide
CID 46099491
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-[(3,5-difluorophenyl)methyl]propanamide
CID 46099473
2-[4-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]-5-(2,4-dimethylphenyl)pyrrol-1-yl]phenyl]acetonitrile
CID 46099454
3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N,N-dipropylpropanamide
CID 46099484
N-cyclohexyl-2-(2,4-dimethylphenyl)acetamide
CID 56922648
N-[1-[2-(2,4-dimethylphenoxy)acetyl]piperidin-4-yl]-3-(4-methylphenyl)propanamide
CID 108556366
3-(2,4-dimethylphenyl)-N-piperidin-3-ylpropanamide;hydrochloride
CID 91645265
3-(N-acetyl-2,5-dimethylanilino)-N-cyclopentylpropanamide
CID 113124295
N-(4-aminocyclohexyl)-3-(2,4-dimethylphenyl)propanamide;hydrochloride
CID 119475057
N-cycloheptyl-3-[4-(2-methylimidazo[4,5-b]pyridin-3-yl)phenyl]propanamide
CID 20916237
3-(4-chlorophenyl)-N-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]propanamide
CID 108562318

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-cyclobutylpropanamide?
The IUPAC name of 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-cyclobutylpropanamide (CID 46099444) is 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-cyclobutylpropanamide.
What is the SMILES notation for 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-cyclobutylpropanamide?
The canonical SMILES for 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-cyclobutylpropanamide is Cc1ccc(-c2ccc(CCC(=O)NC3CCC3)n2-c2ccc(CC#N)cc2)c(C)c1.
What is the InChIKey of 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-cyclobutylpropanamide?
The InChIKey is OKAARTFHJRAJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O/c1-19-6-13-25(20(2)18-19)26-14-11-24(12-15-27(31)29-22-4-3-5-22)30(26)23-9-7-21(8-10-23)16-17-28/h6-11,13-14,18,22H,3-5,12,15-16H2,1-2H3,(H,29,31).
What are the key properties of 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-cyclobutylpropanamide?
3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-cyclobutylpropanamide has a molecular weight of 411.55 g/mol, XLogP of 5.43, 7 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-cyclobutylpropanamide is sourced from PubChem (CID 46099444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).