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

C20H17N3O — CID 809840

IUPACN-benzyl-3-cyano-1-(4-methylphenyl)pyrrole-2-carboxamide
SMILESCc1ccc(-n2ccc(C#N)c2C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C20H17N3O/c1-15-7-9-18(10-8-15)23-12-11-17(13-21)19(23)20(24)22-14-16-5-3-2-4-6-16/h2-12H,14H2,1H3,(H,22,24)
InChIKeyRNNNMIDAWQGWGZ-UHFFFAOYSA-N
MW315.38 g/mol
LogP3.59
Rot. Bonds4

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

N-benzyl-3-cyano-1-(4-methylphenyl)pyrrole-2-carboxamide (PubChem CID 809840) has the molecular formula C20H17N3O and a molecular weight of 315.38 g/mol. Its IUPAC name is N-benzyl-3-cyano-1-(4-methylphenyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-cyano-1-(4-methylphenyl)pyrrole-2-carboxamide
PubChem CID809840
Molecular FormulaC20H17N3O
Molecular Weight315.38 g/mol
Exact Mass315.14
IUPAC NameN-benzyl-3-cyano-1-(4-methylphenyl)pyrrole-2-carboxamide
SMILESCc1ccc(-n2ccc(C#N)c2C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C20H17N3O/c1-15-7-9-18(10-8-15)23-12-11-17(13-21)19(23)20(24)22-14-16-5-3-2-4-6-16/h2-12H,14H2,1H3,(H,22,24)
InChIKeyRNNNMIDAWQGWGZ-UHFFFAOYSA-N
XLogP3.59
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-3-cyano-1-(3,4-dimethylphenyl)pyrrole-2-carboxamide
CID 809837
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
3-cyano-1-(2-phenylphenyl)-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 42748986
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
1-(3-bromophenyl)-3-cyano-N-(2-phenylethyl)pyrrole-2-carboxamide
CID 4236090
3-cyano-N-[5-(diethylamino)pentan-2-yl]-1-(4-methylphenyl)pyrrole-2-carboxamide
CID 42748419
3-cyano-N-hexyl-1-(3-methylphenyl)pyrrole-2-carboxamide
CID 42748353
N-benzyl-1-(4-methylphenyl)imidazole-4-carboxamide
CID 100825109
N-benzyl-4-cyano-1H-pyrrole-3-carboxamide
CID 59478029
N-benzyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
CID 53082231

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-cyano-1-(4-methylphenyl)pyrrole-2-carboxamide?
The IUPAC name of N-benzyl-3-cyano-1-(4-methylphenyl)pyrrole-2-carboxamide (CID 809840) is N-benzyl-3-cyano-1-(4-methylphenyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-benzyl-3-cyano-1-(4-methylphenyl)pyrrole-2-carboxamide?
The canonical SMILES for N-benzyl-3-cyano-1-(4-methylphenyl)pyrrole-2-carboxamide is Cc1ccc(-n2ccc(C#N)c2C(=O)NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-3-cyano-1-(4-methylphenyl)pyrrole-2-carboxamide?
The InChIKey is RNNNMIDAWQGWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O/c1-15-7-9-18(10-8-15)23-12-11-17(13-21)19(23)20(24)22-14-16-5-3-2-4-6-16/h2-12H,14H2,1H3,(H,22,24).
What are the key properties of N-benzyl-3-cyano-1-(4-methylphenyl)pyrrole-2-carboxamide?
N-benzyl-3-cyano-1-(4-methylphenyl)pyrrole-2-carboxamide has a molecular weight of 315.38 g/mol, XLogP of 3.59, 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-(4-methylphenyl)pyrrole-2-carboxamide is sourced from PubChem (CID 809840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).