2-(4-pentanoylpiperazin-1-yl)benzonitrile

C16H21N3O — CID 113080796

IUPAC2-(4-pentanoylpiperazin-1-yl)benzonitrile
SMILESCCCCC(=O)N1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C16H21N3O/c1-2-3-8-16(20)19-11-9-18(10-12-19)15-7-5-4-6-14(15)13-17/h4-7H,2-3,8-12H2,1H3
InChIKeyACEPEQCYVPMOET-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.40
Rot. Bonds4

About 2-(4-pentanoylpiperazin-1-yl)benzonitrile

2-(4-pentanoylpiperazin-1-yl)benzonitrile (PubChem CID 113080796) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-(4-pentanoylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-(4-pentanoylpiperazin-1-yl)benzonitrile
PubChem CID113080796
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name2-(4-pentanoylpiperazin-1-yl)benzonitrile
SMILESCCCCC(=O)N1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C16H21N3O/c1-2-3-8-16(20)19-11-9-18(10-12-19)15-7-5-4-6-14(15)13-17/h4-7H,2-3,8-12H2,1H3
InChIKeyACEPEQCYVPMOET-UHFFFAOYSA-N
XLogP2.40
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-(4-butoxyphenyl)acetyl]piperazin-1-yl]benzonitrile
CID 25095501
2-(4-acetylpiperazin-1-yl)benzonitrile;ethane
CID 143432462
1-[4-(2-methoxyphenyl)piperazin-1-yl]octadecan-1-one
CID 156635306
1-[4-(2-fluorophenyl)piperazin-1-yl]heptan-1-one
CID 3309376
2-[4-(3-pyrazol-1-ylpropanoyl)-1,4-diazepan-1-yl]benzonitrile
CID 56813037
2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile
CID 113080843
1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one
CID 110873769
1-[4,7,10,13,16-penta(pentanoyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]pentan-1-one
CID 603333
2-[4-(2-methylbenzoyl)piperazin-1-yl]benzonitrile
CID 113080800
4-[4-(2-cyanophenyl)piperazin-1-yl]butanamide
CID 68545719
2-[4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-diazepan-1-yl]benzonitrile
CID 60500892
4-(2-cyanophenyl)-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 113112174

Frequently Asked Questions

What is the IUPAC name of 2-(4-pentanoylpiperazin-1-yl)benzonitrile?
The IUPAC name of 2-(4-pentanoylpiperazin-1-yl)benzonitrile (CID 113080796) is 2-(4-pentanoylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 2-(4-pentanoylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 2-(4-pentanoylpiperazin-1-yl)benzonitrile is CCCCC(=O)N1CCN(c2ccccc2C#N)CC1.
What is the InChIKey of 2-(4-pentanoylpiperazin-1-yl)benzonitrile?
The InChIKey is ACEPEQCYVPMOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-2-3-8-16(20)19-11-9-18(10-12-19)15-7-5-4-6-14(15)13-17/h4-7H,2-3,8-12H2,1H3.
What are the key properties of 2-(4-pentanoylpiperazin-1-yl)benzonitrile?
2-(4-pentanoylpiperazin-1-yl)benzonitrile has a molecular weight of 271.36 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pentanoylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 113080796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).