1-benzyl-2,5-dimethyl-4-(4-methylphenyl)pyrrole-3-carboxamide

C21H22N2O — CID 3458607

IUPAC1-benzyl-2,5-dimethyl-4-(4-methylphenyl)pyrrole-3-carboxamide
SMILESCc1ccc(-c2c(C(N)=O)c(C)n(Cc3ccccc3)c2C)cc1
InChIInChI=1S/C21H22N2O/c1-14-9-11-18(12-10-14)19-15(2)23(16(3)20(19)21(22)24)13-17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H2,22,24)
InChIKeyZFNUOFQNTOHONN-UHFFFAOYSA-N
MW318.42 g/mol
LogP4.23
Rot. Bonds4

About 1-benzyl-2,5-dimethyl-4-(4-methylphenyl)pyrrole-3-carboxamide

1-benzyl-2,5-dimethyl-4-(4-methylphenyl)pyrrole-3-carboxamide (PubChem CID 3458607) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-benzyl-2,5-dimethyl-4-(4-methylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-2,5-dimethyl-4-(4-methylphenyl)pyrrole-3-carboxamide
PubChem CID3458607
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name1-benzyl-2,5-dimethyl-4-(4-methylphenyl)pyrrole-3-carboxamide
SMILESCc1ccc(-c2c(C(N)=O)c(C)n(Cc3ccccc3)c2C)cc1
InChIInChI=1S/C21H22N2O/c1-14-9-11-18(12-10-14)19-15(2)23(16(3)20(19)21(22)24)13-17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H2,22,24)
InChIKeyZFNUOFQNTOHONN-UHFFFAOYSA-N
XLogP4.23
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-4-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrole-3-carboxamide
CID 4669918
1-benzyl-5-ethyl-2-methyl-4-(4-methylphenyl)pyrrole-3-carboxamide
CID 3797302
1-benzyl-2-methyl-5-pentyl-4-(4-phenylphenyl)pyrrole-3-carboxamide
CID 3690557
1-[(2-methoxyphenyl)methyl]-2,5-dimethyl-4-(4-methylphenyl)pyrrole-3-carboxamide
CID 3741401
1-benzyl-5-butyl-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 3731786
1-[(4-chlorophenyl)methyl]-2-methyl-4,5-diphenylpyrrole-3-carboxamide
CID 3491442
methyl 4-(1-benzyl-4-carbamoyl-5-methyl-2-pentylpyrrol-3-yl)benzoate
CID 3740968
methyl 1-benzyl-4-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 102498013
1-[(4-methoxyphenyl)methyl]-2-methyl-4,5-diphenylpyrrole-3-carboxamide
CID 3491446
methyl 3-[1-benzyl-4-carbamoyl-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate
CID 3448433
1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-methyl-4-phenylpyrrole-3-carboxamide
CID 3773581
4-(4-bromophenyl)-5-butyl-1-[(3-chlorophenyl)methyl]-2-methylpyrrole-3-carboxamide
CID 3287721

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,5-dimethyl-4-(4-methylphenyl)pyrrole-3-carboxamide?
The IUPAC name of 1-benzyl-2,5-dimethyl-4-(4-methylphenyl)pyrrole-3-carboxamide (CID 3458607) is 1-benzyl-2,5-dimethyl-4-(4-methylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-benzyl-2,5-dimethyl-4-(4-methylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for 1-benzyl-2,5-dimethyl-4-(4-methylphenyl)pyrrole-3-carboxamide is Cc1ccc(-c2c(C(N)=O)c(C)n(Cc3ccccc3)c2C)cc1.
What is the InChIKey of 1-benzyl-2,5-dimethyl-4-(4-methylphenyl)pyrrole-3-carboxamide?
The InChIKey is ZFNUOFQNTOHONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O/c1-14-9-11-18(12-10-14)19-15(2)23(16(3)20(19)21(22)24)13-17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H2,22,24).
What are the key properties of 1-benzyl-2,5-dimethyl-4-(4-methylphenyl)pyrrole-3-carboxamide?
1-benzyl-2,5-dimethyl-4-(4-methylphenyl)pyrrole-3-carboxamide has a molecular weight of 318.42 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,5-dimethyl-4-(4-methylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 3458607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).