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

C18H19N3O — CID 110654524

IUPAC2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile
SMILESCc1cc(C(=O)CNc2ccccc2C#N)c(C)n1C1CC1
InChIInChI=1S/C18H19N3O/c1-12-9-16(13(2)21(12)15-7-8-15)18(22)11-20-17-6-4-3-5-14(17)10-19/h3-6,9,15,20H,7-8,11H2,1-2H3
InChIKeyPPYGTWQFSUZQTE-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.61
Rot. Bonds5

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

2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile (PubChem CID 110654524) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile
PubChem CID110654524
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile
SMILESCc1cc(C(=O)CNc2ccccc2C#N)c(C)n1C1CC1
InChIInChI=1S/C18H19N3O/c1-12-9-16(13(2)21(12)15-7-8-15)18(22)11-20-17-6-4-3-5-14(17)10-19/h3-6,9,15,20H,7-8,11H2,1-2H3
InChIKeyPPYGTWQFSUZQTE-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

methyl 2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654483
4-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile
CID 110654526
ethyl 2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654523
ethyl 2-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110655177
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,6-dimethylanilino)ethanone
CID 110654437
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,6-difluoroanilino)ethanone
CID 110654529
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9318178
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-ethyl-6-methylanilino)ethanone
CID 110654442
methyl 4-chloro-3-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110655164
2-(5-chloro-2-methoxyanilino)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110654644
ethyl 4-[[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654680

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile?
The IUPAC name of 2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile (CID 110654524) is 2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile.
What is the SMILES notation for 2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile?
The canonical SMILES for 2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile is Cc1cc(C(=O)CNc2ccccc2C#N)c(C)n1C1CC1.
What is the InChIKey of 2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile?
The InChIKey is PPYGTWQFSUZQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O/c1-12-9-16(13(2)21(12)15-7-8-15)18(22)11-20-17-6-4-3-5-14(17)10-19/h3-6,9,15,20H,7-8,11H2,1-2H3.
What are the key properties of 2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile?
2-[[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 2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile is sourced from PubChem (CID 110654524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).