2-(4-acetylpiperazin-1-yl)-3-phenylpropanenitrile

C15H19N3O — CID 82300086

IUPAC2-(4-acetylpiperazin-1-yl)-3-phenylpropanenitrile
SMILESCC(=O)N1CCN(C(C#N)Cc2ccccc2)CC1
InChIInChI=1S/C15H19N3O/c1-13(19)17-7-9-18(10-8-17)15(12-16)11-14-5-3-2-4-6-14/h2-6,15H,7-11H2,1H3
InChIKeyMTYJQLLGQSSTMC-UHFFFAOYSA-N
MW257.34 g/mol
LogP1.29
Rot. Bonds3

About 2-(4-acetylpiperazin-1-yl)-3-phenylpropanenitrile

2-(4-acetylpiperazin-1-yl)-3-phenylpropanenitrile (PubChem CID 82300086) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-3-phenylpropanenitrile.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-3-phenylpropanenitrile
PubChem CID82300086
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name2-(4-acetylpiperazin-1-yl)-3-phenylpropanenitrile
SMILESCC(=O)N1CCN(C(C#N)Cc2ccccc2)CC1
InChIInChI=1S/C15H19N3O/c1-13(19)17-7-9-18(10-8-17)15(12-16)11-14-5-3-2-4-6-14/h2-6,15H,7-11H2,1H3
InChIKeyMTYJQLLGQSSTMC-UHFFFAOYSA-N
XLogP1.29
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-benzoylpiperazin-1-yl)butanenitrile
CID 63337423
1-[4-(1-phenylpropan-2-yl)piperazin-1-yl]propan-1-one
CID 110399548
4-[(2R)-3-hydroxy-4-phenylbutan-2-yl]piperazine-1-carboxylic acid
CID 69174920
2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]butanenitrile
CID 63337599
2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]butanenitrile
CID 63337903
2-[4-(2-phenoxyacetyl)piperazin-1-yl]butanenitrile
CID 63337514
2-benzyl-3-oxobutanenitrile;hydrate
CID 22323303
2-[4-[2-(3-bromophenyl)acetyl]piperazin-1-yl]butanenitrile
CID 63337820
1-[4-[[(2R)-1-phenylpropan-2-yl]amino]piperidin-1-yl]ethanone
CID 94923523
3-(4-acetyl-1,4-diazepan-1-yl)-3-oxo-2-phenylpropanenitrile
CID 62878066
2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]butanenitrile
CID 63337858
1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone
CID 44603156

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-3-phenylpropanenitrile?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-3-phenylpropanenitrile (CID 82300086) is 2-(4-acetylpiperazin-1-yl)-3-phenylpropanenitrile.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-3-phenylpropanenitrile?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-3-phenylpropanenitrile is CC(=O)N1CCN(C(C#N)Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-3-phenylpropanenitrile?
The InChIKey is MTYJQLLGQSSTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-13(19)17-7-9-18(10-8-17)15(12-16)11-14-5-3-2-4-6-14/h2-6,15H,7-11H2,1H3.
What are the key properties of 2-(4-acetylpiperazin-1-yl)-3-phenylpropanenitrile?
2-(4-acetylpiperazin-1-yl)-3-phenylpropanenitrile has a molecular weight of 257.34 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-3-phenylpropanenitrile is sourced from PubChem (CID 82300086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).