4-(4-methylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile

C15H19N3O — CID 2986849

IUPAC4-(4-methylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile
SMILESCN1CCN(CC(=O)C(C#N)c2ccccc2)CC1
InChIInChI=1S/C15H19N3O/c1-17-7-9-18(10-8-17)12-15(19)14(11-16)13-5-3-2-4-6-13/h2-6,14H,7-10,12H2,1H3
InChIKeyZPADMNREQGCPDO-UHFFFAOYSA-N
MW257.34 g/mol
LogP1.11
Rot. Bonds4

About 4-(4-methylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile

4-(4-methylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile (PubChem CID 2986849) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile
PubChem CID2986849
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name4-(4-methylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile
SMILESCN1CCN(CC(=O)C(C#N)c2ccccc2)CC1
InChIInChI=1S/C15H19N3O/c1-17-7-9-18(10-8-17)12-15(19)14(11-16)13-5-3-2-4-6-13/h2-6,14H,7-10,12H2,1H3
InChIKeyZPADMNREQGCPDO-UHFFFAOYSA-N
XLogP1.11
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-(4-benzhydrylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile
CID 7689327
(2R)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-2-phenylbutanenitrile
CID 6595913
2-cyano-N-(4-methylpiperazin-1-yl)-2-phenylacetamide
CID 83015427
3-(4-benzylpiperazin-1-yl)-1,1-diphenylpropan-2-one
CID 23436784
N-tert-butyl-2-[4-[(S)-cyano(phenyl)methyl]piperazin-1-yl]acetamide
CID 97054745
(2R)-4-[benzyl(methyl)amino]-3-oxo-2-phenylbutanenitrile
CID 2337612
(2R)-2-cyano-2-phenylacetic acid
CID 6999087
(2S)-4-(4-ethylpiperazine-1,4-diium-1-yl)-3-oxo-2-phenylbutanenitrile
CID 2333275
(2R)-3-oxo-2-phenyl-4-[(1S,5R,7R)-3,3,7-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butanenitrile
CID 23350612
3-(azepan-1-yl)-3-oxo-2-phenylpropanenitrile
CID 62877694
(2R)-4-[cyclohexyl(methyl)amino]-3-oxo-2-phenylbutanenitrile
CID 2333029
4-(4-methylpiperazin-1-yl)-2-phenylbutanamide
CID 54530571

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile (CID 2986849) is 4-(4-methylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile is CN1CCN(CC(=O)C(C#N)c2ccccc2)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile?
The InChIKey is ZPADMNREQGCPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-17-7-9-18(10-8-17)12-15(19)14(11-16)13-5-3-2-4-6-13/h2-6,14H,7-10,12H2,1H3.
What are the key properties of 4-(4-methylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile?
4-(4-methylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile has a molecular weight of 257.34 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile is sourced from PubChem (CID 2986849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).