2-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]butanenitrile

C16H21N3O2 — CID 63337733

IUPAC2-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(C(=O)c2cccc(C)c2O)CC1
InChIInChI=1S/C16H21N3O2/c1-3-13(11-17)18-7-9-19(10-8-18)16(21)14-6-4-5-12(2)15(14)20/h4-6,13,20H,3,7-10H2,1-2H3
InChIKeyCAYCHCRKBIECJF-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.76
Rot. Bonds3

About 2-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]butanenitrile

2-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]butanenitrile (PubChem CID 63337733) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]butanenitrile
PubChem CID63337733
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(C(=O)c2cccc(C)c2O)CC1
InChIInChI=1S/C16H21N3O2/c1-3-13(11-17)18-7-9-19(10-8-18)16(21)14-6-4-5-12(2)15(14)20/h4-6,13,20H,3,7-10H2,1-2H3
InChIKeyCAYCHCRKBIECJF-UHFFFAOYSA-N
XLogP1.76
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]butanenitrile
CID 63337429
2-[4-(3-methylpyridine-2-carbonyl)piperazin-1-yl]butanenitrile
CID 63337428
2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]butanenitrile
CID 63337775
2-(4-benzoylpiperazin-1-yl)butanenitrile
CID 63337423
2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]butanenitrile
CID 63337858
2-[4-(2-chloro-5-hydroxybenzoyl)piperazin-1-yl]butanenitrile
CID 106501009
2-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]butanenitrile
CID 63337599
2-[4-(5-fluoro-2-hydroxybenzoyl)piperazin-1-yl]butanenitrile
CID 115298698
2-[4-(3-bromobenzoyl)piperazin-1-yl]butanenitrile
CID 63337687
2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]butanenitrile
CID 114369478
2-[4-(2-bromo-6-fluorobenzoyl)piperazin-1-yl]butanenitrile
CID 114559213
(4-butan-2-ylpiperazin-1-yl)-(2,3-dihydroxyphenyl)methanone
CID 114344300

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]butanenitrile?
The IUPAC name of 2-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]butanenitrile (CID 63337733) is 2-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 2-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 2-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]butanenitrile is CCC(C#N)N1CCN(C(=O)c2cccc(C)c2O)CC1.
What is the InChIKey of 2-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]butanenitrile?
The InChIKey is CAYCHCRKBIECJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-13(11-17)18-7-9-19(10-8-18)16(21)14-6-4-5-12(2)15(14)20/h4-6,13,20H,3,7-10H2,1-2H3.
What are the key properties of 2-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]butanenitrile?
2-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]butanenitrile has a molecular weight of 287.36 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 63337733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).