3-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile

C21H19N3O — CID 110654825

IUPAC3-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile
SMILESCc1cc(C(=O)CNc2cccc(C#N)c2)c(C)n1-c1ccccc1
InChIInChI=1S/C21H19N3O/c1-15-11-20(16(2)24(15)19-9-4-3-5-10-19)21(25)14-23-18-8-6-7-17(12-18)13-22/h3-12,23H,14H2,1-2H3
InChIKeyKFJKQVORFNCKJP-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.26
Rot. Bonds5

About 3-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile

3-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile (PubChem CID 110654825) has the molecular formula C21H19N3O and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile
PubChem CID110654825
Molecular FormulaC21H19N3O
Molecular Weight329.40 g/mol
Exact Mass329.15
IUPAC Name3-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile
SMILESCc1cc(C(=O)CNc2cccc(C#N)c2)c(C)n1-c1ccccc1
InChIInChI=1S/C21H19N3O/c1-15-11-20(16(2)24(15)19-9-4-3-5-10-19)21(25)14-23-18-8-6-7-17(12-18)13-22/h3-12,23H,14H2,1-2H3
InChIKeyKFJKQVORFNCKJP-UHFFFAOYSA-N
XLogP4.26
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]phenyl]acetamide
CID 110654801
2-(4-chloroanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654783
2-(2,6-difluoroanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654828
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4-propan-2-yloxyanilino)ethanone
CID 110654795
N-(3-cyanophenyl)-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 26775683
ethyl 4-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654818
2-(3-acetylanilino)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 110654924
3-[[2-(4-methylphenyl)-2-oxoethyl]amino]benzonitrile
CID 82119294
4-[3-(3,3-dimethylbutanoyl)-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 156523104
2-[(2-chlorophenyl)methylamino]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654722
N-[4-[[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]amino]phenyl]acetamide
CID 110655035
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-phenylpropylamino)ethanone
CID 110654758

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile?
The IUPAC name of 3-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile (CID 110654825) is 3-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile.
What is the SMILES notation for 3-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile?
The canonical SMILES for 3-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile is Cc1cc(C(=O)CNc2cccc(C#N)c2)c(C)n1-c1ccccc1.
What is the InChIKey of 3-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile?
The InChIKey is KFJKQVORFNCKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O/c1-15-11-20(16(2)24(15)19-9-4-3-5-10-19)21(25)14-23-18-8-6-7-17(12-18)13-22/h3-12,23H,14H2,1-2H3.
What are the key properties of 3-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile?
3-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile has a molecular weight of 329.40 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile is sourced from PubChem (CID 110654825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).