4-acetyl-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzonitrile

C16H19N3O2 — CID 133466054

IUPAC4-acetyl-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCCC(=O)N2CCCC2)c1
InChIInChI=1S/C16H19N3O2/c1-12(20)13-4-5-14(11-17)15(10-13)18-7-6-16(21)19-8-2-3-9-19/h4-5,10,18H,2-3,6-9H2,1H3
InChIKeyNJKDCNKAFKDZIM-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.19
Rot. Bonds5

About 4-acetyl-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzonitrile

4-acetyl-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzonitrile (PubChem CID 133466054) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 4-acetyl-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzonitrile
PubChem CID133466054
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name4-acetyl-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCCC(=O)N2CCCC2)c1
InChIInChI=1S/C16H19N3O2/c1-12(20)13-4-5-14(11-17)15(10-13)18-7-6-16(21)19-8-2-3-9-19/h4-5,10,18H,2-3,6-9H2,1H3
InChIKeyNJKDCNKAFKDZIM-UHFFFAOYSA-N
XLogP2.19
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile
CID 133454658
4-acetyl-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile
CID 133455178
4-acetyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]benzonitrile
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4-acetyl-2-(2-prop-2-ynylsulfanylethylamino)benzonitrile
CID 133458425
4-acetyl-2-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 133466422
4-(5-acetyl-2-cyanoanilino)-N-cyclopropylbutanamide
CID 133456217
4-acetyl-2-[2-[ethyl(methyl)amino]ethylamino]benzonitrile
CID 133442887
4-acetyl-2-[2-(2-hydroxyethoxy)ethylamino]benzonitrile
CID 133465882
4-acetyl-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile
CID 133454895
3-[(5-acetyl-2-pyridinyl)amino]-1-(azepan-1-yl)propan-1-one
CID 136519955
4-acetyl-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]benzonitrile
CID 133455973
4-acetyl-2-[[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]amino]benzonitrile
CID 133457289

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzonitrile?
The IUPAC name of 4-acetyl-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzonitrile (CID 133466054) is 4-acetyl-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzonitrile is CC(=O)c1ccc(C#N)c(NCCC(=O)N2CCCC2)c1.
What is the InChIKey of 4-acetyl-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzonitrile?
The InChIKey is NJKDCNKAFKDZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-12(20)13-4-5-14(11-17)15(10-13)18-7-6-16(21)19-8-2-3-9-19/h4-5,10,18H,2-3,6-9H2,1H3.
What are the key properties of 4-acetyl-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzonitrile?
4-acetyl-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzonitrile has a molecular weight of 285.35 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzonitrile is sourced from PubChem (CID 133466054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).