4-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile

C18H19N3O — CID 110654526

IUPAC4-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile
SMILESCc1cc(C(=O)CNc2ccc(C#N)cc2)c(C)n1C1CC1
InChIInChI=1S/C18H19N3O/c1-12-9-17(13(2)21(12)16-7-8-16)18(22)11-20-15-5-3-14(10-19)4-6-15/h3-6,9,16,20H,7-8,11H2,1-2H3
InChIKeyZFXLTQMDJGQWLB-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.61
Rot. Bonds5

About 4-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile

4-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile (PubChem CID 110654526) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is 4-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile
PubChem CID110654526
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name4-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile
SMILESCc1cc(C(=O)CNc2ccc(C#N)cc2)c(C)n1C1CC1
InChIInChI=1S/C18H19N3O/c1-12-9-17(13(2)21(12)16-7-8-16)18(22)11-20-15-5-3-14(10-19)4-6-15/h3-6,9,16,20H,7-8,11H2,1-2H3
InChIKeyZFXLTQMDJGQWLB-UHFFFAOYSA-N
XLogP3.61
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromoanilino)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110654645
2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile
CID 110654524
1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(4-methoxyanilino)ethanone
CID 110655150
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,6-dimethylanilino)ethanone
CID 110654437
ethyl 4-[[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654680
methyl 3-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654484
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,6-difluoroanilino)ethanone
CID 110654529
2-(3-chloro-4-fluoroanilino)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110654642
2-(3-bromoanilino)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110654676
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2-ethyl-6-methylanilino)ethanone
CID 110654442
methyl 2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654483
ethyl 2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654523

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile?
The IUPAC name of 4-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile (CID 110654526) is 4-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile.
What is the SMILES notation for 4-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile?
The canonical SMILES for 4-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile is Cc1cc(C(=O)CNc2ccc(C#N)cc2)c(C)n1C1CC1.
What is the InChIKey of 4-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile?
The InChIKey is ZFXLTQMDJGQWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O/c1-12-9-17(13(2)21(12)16-7-8-16)18(22)11-20-15-5-3-14(10-19)4-6-15/h3-6,9,16,20H,7-8,11H2,1-2H3.
What are the key properties of 4-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile?
4-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile has a molecular weight of 293.37 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile is sourced from PubChem (CID 110654526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).