N-benzyl-3-cyano-1-(3,4-dimethylphenyl)pyrrole-2-carboxamide

C21H19N3O — CID 809837

IUPACN-benzyl-3-cyano-1-(3,4-dimethylphenyl)pyrrole-2-carboxamide
SMILESCc1ccc(-n2ccc(C#N)c2C(=O)NCc2ccccc2)cc1C
InChIInChI=1S/C21H19N3O/c1-15-8-9-19(12-16(15)2)24-11-10-18(13-22)20(24)21(25)23-14-17-6-4-3-5-7-17/h3-12H,14H2,1-2H3,(H,23,25)
InChIKeyKUAWHKMJRGKKKP-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.90
Rot. Bonds4

About N-benzyl-3-cyano-1-(3,4-dimethylphenyl)pyrrole-2-carboxamide

N-benzyl-3-cyano-1-(3,4-dimethylphenyl)pyrrole-2-carboxamide (PubChem CID 809837) has the molecular formula C21H19N3O and a molecular weight of 329.40 g/mol. Its IUPAC name is N-benzyl-3-cyano-1-(3,4-dimethylphenyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-cyano-1-(3,4-dimethylphenyl)pyrrole-2-carboxamide
PubChem CID809837
Molecular FormulaC21H19N3O
Molecular Weight329.40 g/mol
Exact Mass329.15
IUPAC NameN-benzyl-3-cyano-1-(3,4-dimethylphenyl)pyrrole-2-carboxamide
SMILESCc1ccc(-n2ccc(C#N)c2C(=O)NCc2ccccc2)cc1C
InChIInChI=1S/C21H19N3O/c1-15-8-9-19(12-16(15)2)24-11-10-18(13-22)20(24)21(25)23-14-17-6-4-3-5-7-17/h3-12H,14H2,1-2H3,(H,23,25)
InChIKeyKUAWHKMJRGKKKP-UHFFFAOYSA-N
XLogP3.90
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-3-cyano-1-(4-methylphenyl)pyrrole-2-carboxamide
CID 809840
1-(3-bromophenyl)-3-cyano-N-(2-phenylethyl)pyrrole-2-carboxamide
CID 4236090
1-(4-tert-butylphenyl)-3-cyano-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 42750961
3-cyano-1-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)pyrrole-2-carboxamide
CID 5135449
1-(4-bromophenyl)-3-cyano-N-(3,4-dimethylphenyl)pyrrole-2-carboxamide
CID 42748879
3-cyano-N-hexyl-1-(3-methylphenyl)pyrrole-2-carboxamide
CID 42748353
3-cyano-1-(2-phenylphenyl)-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 42748986
1-(3-bromophenyl)-3-cyano-N-(3-methylbutyl)pyrrole-2-carboxamide
CID 5104581
3-cyano-N-[(4-fluorophenyl)methyl]-1-(2-phenoxyphenyl)pyrrole-2-carboxamide
CID 4666115
3-cyano-N-(1,2-diphenylethyl)-1-(4-ethylphenyl)pyrrole-2-carboxamide
CID 42749014
3-cyano-N-(3-methylbutyl)-1-(2-phenylphenyl)pyrrole-2-carboxamide
CID 5145646
N-benzyl-4-cyano-1H-pyrrole-3-carboxamide
CID 59478029

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-cyano-1-(3,4-dimethylphenyl)pyrrole-2-carboxamide?
The IUPAC name of N-benzyl-3-cyano-1-(3,4-dimethylphenyl)pyrrole-2-carboxamide (CID 809837) is N-benzyl-3-cyano-1-(3,4-dimethylphenyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-benzyl-3-cyano-1-(3,4-dimethylphenyl)pyrrole-2-carboxamide?
The canonical SMILES for N-benzyl-3-cyano-1-(3,4-dimethylphenyl)pyrrole-2-carboxamide is Cc1ccc(-n2ccc(C#N)c2C(=O)NCc2ccccc2)cc1C.
What is the InChIKey of N-benzyl-3-cyano-1-(3,4-dimethylphenyl)pyrrole-2-carboxamide?
The InChIKey is KUAWHKMJRGKKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O/c1-15-8-9-19(12-16(15)2)24-11-10-18(13-22)20(24)21(25)23-14-17-6-4-3-5-7-17/h3-12H,14H2,1-2H3,(H,23,25).
What are the key properties of N-benzyl-3-cyano-1-(3,4-dimethylphenyl)pyrrole-2-carboxamide?
N-benzyl-3-cyano-1-(3,4-dimethylphenyl)pyrrole-2-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-cyano-1-(3,4-dimethylphenyl)pyrrole-2-carboxamide is sourced from PubChem (CID 809837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).