(3S)-4-[4-(2-chlorophenyl)piperazin-1-yl]-3-hydroxy-3-methylbutan-2-one

C15H21ClN2O2 — CID 124736091

IUPAC(3S)-4-[4-(2-chlorophenyl)piperazin-1-yl]-3-hydroxy-3-methylbutan-2-one
SMILESCC(=O)[C@@](C)(O)CN1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C15H21ClN2O2/c1-12(19)15(2,20)11-17-7-9-18(10-8-17)14-6-4-3-5-13(14)16/h3-6,20H,7-11H2,1-2H3/t15-/m0/s1
InChIKeyOHTIKKPGECOLNF-HNNXBMFYSA-N
MW296.80 g/mol
LogP1.80
Rot. Bonds4

About (3S)-4-[4-(2-chlorophenyl)piperazin-1-yl]-3-hydroxy-3-methylbutan-2-one

(3S)-4-[4-(2-chlorophenyl)piperazin-1-yl]-3-hydroxy-3-methylbutan-2-one (PubChem CID 124736091) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is (3S)-4-[4-(2-chlorophenyl)piperazin-1-yl]-3-hydroxy-3-methylbutan-2-one.

Molecular Properties

Compound Name(3S)-4-[4-(2-chlorophenyl)piperazin-1-yl]-3-hydroxy-3-methylbutan-2-one
PubChem CID124736091
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name(3S)-4-[4-(2-chlorophenyl)piperazin-1-yl]-3-hydroxy-3-methylbutan-2-one
SMILESCC(=O)[C@@](C)(O)CN1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C15H21ClN2O2/c1-12(19)15(2,20)11-17-7-9-18(10-8-17)14-6-4-3-5-13(14)16/h3-6,20H,7-11H2,1-2H3/t15-/m0/s1
InChIKeyOHTIKKPGECOLNF-HNNXBMFYSA-N
XLogP1.80
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-4-[4-(2-chlorophenyl)piperazin-1-yl]-3-hydroxy-3-methylbutan-2-one 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-chlorophenyl)piperazin-1-yl]methyl]-2-ethylbutan-1-ol
CID 62271269
2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-methylpentan-1-ol
CID 62271457
2-[4-(2,2-dimethylpropyl)piperazin-1-yl]benzoic acid
CID 28802287
3-[4-(2-chlorophenyl)piperazin-1-yl]-2-methylpropanoic acid
CID 43538753
N-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]phenyl]acetamide
CID 23826694
N-(2-chlorophenyl)-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide
CID 2608315
1-(2-chlorophenyl)-4-prop-1-en-2-ylpiperazine
CID 142506773
2-[4-(2-chlorophenyl)piperazin-1-yl]ethanethioamide
CID 43118126
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-methylpentan-1-one
CID 78782075
2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzonitrile
CID 62923979
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 18545117
4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid
CID 134499385

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-(2-chlorophenyl)piperazin-1-yl]-3-hydroxy-3-methylbutan-2-one?
The IUPAC name of (3S)-4-[4-(2-chlorophenyl)piperazin-1-yl]-3-hydroxy-3-methylbutan-2-one (CID 124736091) is (3S)-4-[4-(2-chlorophenyl)piperazin-1-yl]-3-hydroxy-3-methylbutan-2-one.
What is the SMILES notation for (3S)-4-[4-(2-chlorophenyl)piperazin-1-yl]-3-hydroxy-3-methylbutan-2-one?
The canonical SMILES for (3S)-4-[4-(2-chlorophenyl)piperazin-1-yl]-3-hydroxy-3-methylbutan-2-one is CC(=O)[C@@](C)(O)CN1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of (3S)-4-[4-(2-chlorophenyl)piperazin-1-yl]-3-hydroxy-3-methylbutan-2-one?
The InChIKey is OHTIKKPGECOLNF-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-12(19)15(2,20)11-17-7-9-18(10-8-17)14-6-4-3-5-13(14)16/h3-6,20H,7-11H2,1-2H3/t15-/m0/s1.
What are the key properties of (3S)-4-[4-(2-chlorophenyl)piperazin-1-yl]-3-hydroxy-3-methylbutan-2-one?
(3S)-4-[4-(2-chlorophenyl)piperazin-1-yl]-3-hydroxy-3-methylbutan-2-one has a molecular weight of 296.80 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-(2-chlorophenyl)piperazin-1-yl]-3-hydroxy-3-methylbutan-2-one is sourced from PubChem (CID 124736091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).