2-[2-oxo-4-(2-propylpentanoyl)piperazin-1-yl]benzonitrile

C19H25N3O2 — CID 70724790

IUPAC2-[2-oxo-4-(2-propylpentanoyl)piperazin-1-yl]benzonitrile
SMILESCCCC(CCC)C(=O)N1CCN(c2ccccc2C#N)C(=O)C1
InChIInChI=1S/C19H25N3O2/c1-3-7-15(8-4-2)19(24)21-11-12-22(18(23)14-21)17-10-6-5-9-16(17)13-20/h5-6,9-10,15H,3-4,7-8,11-12,14H2,1-2H3
InChIKeyPQDFIBHIIRYDPK-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.95
Rot. Bonds6

About 2-[2-oxo-4-(2-propylpentanoyl)piperazin-1-yl]benzonitrile

2-[2-oxo-4-(2-propylpentanoyl)piperazin-1-yl]benzonitrile (PubChem CID 70724790) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-[2-oxo-4-(2-propylpentanoyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[2-oxo-4-(2-propylpentanoyl)piperazin-1-yl]benzonitrile
PubChem CID70724790
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name2-[2-oxo-4-(2-propylpentanoyl)piperazin-1-yl]benzonitrile
SMILESCCCC(CCC)C(=O)N1CCN(c2ccccc2C#N)C(=O)C1
InChIInChI=1S/C19H25N3O2/c1-3-7-15(8-4-2)19(24)21-11-12-22(18(23)14-21)17-10-6-5-9-16(17)13-20/h5-6,9-10,15H,3-4,7-8,11-12,14H2,1-2H3
InChIKeyPQDFIBHIIRYDPK-UHFFFAOYSA-N
XLogP2.95
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[3-(dimethylamino)benzoyl]-2-oxopiperazin-1-yl]benzonitrile
CID 70777088
2-[4-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2-oxopiperazin-1-yl]benzonitrile
CID 96573530
4-(2-ethylbutanoyl)-1-phenylpiperazin-2-one
CID 70710183
2-[4-(2-hydroxy-4-methoxybenzoyl)-2-oxopiperazin-1-yl]benzonitrile
CID 70714476
2-[2-oxo-4-(3-pyridin-3-ylpropanoyl)piperazin-1-yl]benzonitrile
CID 70721245
2-[2-oxo-4-(3-pyrazol-1-ylbenzoyl)piperazin-1-yl]benzonitrile
CID 70777780
2-(4-pentanoylpiperazin-1-yl)benzonitrile
CID 113080796
N-butan-2-yl-1-(2-cyanophenyl)-5-oxopyrrolidine-3-carboxamide
CID 113191706
2-(4-acetylpiperazin-1-yl)benzonitrile;ethane
CID 143432462
1-(2-methoxyphenyl)-4-[(2S)-2-pyrrol-1-ylbutanoyl]piperazin-2-one
CID 96572015
2-(4-methyl-3-oxopiperazine-1-carbonyl)pentanenitrile
CID 64683059
2-[(4S)-3,3-difluoro-4-hydroxy-2-oxopyrrolidin-1-yl]benzonitrile
CID 68792997

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-4-(2-propylpentanoyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[2-oxo-4-(2-propylpentanoyl)piperazin-1-yl]benzonitrile (CID 70724790) is 2-[2-oxo-4-(2-propylpentanoyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[2-oxo-4-(2-propylpentanoyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[2-oxo-4-(2-propylpentanoyl)piperazin-1-yl]benzonitrile is CCCC(CCC)C(=O)N1CCN(c2ccccc2C#N)C(=O)C1.
What is the InChIKey of 2-[2-oxo-4-(2-propylpentanoyl)piperazin-1-yl]benzonitrile?
The InChIKey is PQDFIBHIIRYDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-3-7-15(8-4-2)19(24)21-11-12-22(18(23)14-21)17-10-6-5-9-16(17)13-20/h5-6,9-10,15H,3-4,7-8,11-12,14H2,1-2H3.
What are the key properties of 2-[2-oxo-4-(2-propylpentanoyl)piperazin-1-yl]benzonitrile?
2-[2-oxo-4-(2-propylpentanoyl)piperazin-1-yl]benzonitrile has a molecular weight of 327.43 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-4-(2-propylpentanoyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 70724790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).