(3S)-3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)butan-2-one

C16H23ClN2O — CID 71123868

IUPAC(3S)-3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)butan-2-one
SMILESCCN1CCN(C[C@@H](C(C)=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H23ClN2O/c1-3-18-8-10-19(11-9-18)12-16(13(2)20)14-4-6-15(17)7-5-14/h4-7,16H,3,8-12H2,1-2H3/t16-/m0/s1
InChIKeyIZANMKDYPUKRMM-INIZCTEOSA-N
MW294.83 g/mol
LogP2.65
Rot. Bonds5

About (3S)-3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)butan-2-one

(3S)-3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)butan-2-one (PubChem CID 71123868) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)butan-2-one.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)butan-2-one
PubChem CID71123868
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name(3S)-3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)butan-2-one
SMILESCCN1CCN(C[C@@H](C(C)=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H23ClN2O/c1-3-18-8-10-19(11-9-18)12-16(13(2)20)14-4-6-15(17)7-5-14/h4-7,16H,3,8-12H2,1-2H3/t16-/m0/s1
InChIKeyIZANMKDYPUKRMM-INIZCTEOSA-N
XLogP2.65
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S)-3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)butan-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

(3S)-3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]butan-2-one
CID 66767699
3-(4-chlorophenyl)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one
CID 77427140
3-(4-chlorophenyl)-4-(4,4-difluoropiperidin-1-yl)butan-2-one;ethane
CID 143606919
1-[4-[(2S)-2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]piperazin-1-yl]ethanone
CID 58458387
2-(4-chlorophenyl)-4-methyl-1-pyrrolidin-1-ylpentan-3-one
CID 59670883
3-(4-chloro-3-fluorophenyl)-4-(4-methylpiperazin-1-yl)butan-2-one
CID 77228787
(2S)-1-[bis(4-chlorophenyl)methoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 7746000
2-(4-chlorophenyl)-3-(4-fluoropiperidin-1-yl)propanoic acid
CID 70677822
(2R)-2-(4-chlorophenyl)-1-(4-fluoropiperidin-1-yl)-4-methylpentan-3-one
CID 59670872
(2R)-2-(4-chlorophenyl)-3-(4-fluoropiperidin-1-yl)propanamide
CID 67518927
(1S)-1-(4-chlorophenyl)-2-(4-propylpiperazin-1-yl)ethanol
CID 95299218
3-(4-chloro-3-fluorophenyl)-4-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]butan-2-one;ethane
CID 143607281

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)butan-2-one?
The IUPAC name of (3S)-3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)butan-2-one (CID 71123868) is (3S)-3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)butan-2-one.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)butan-2-one?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)butan-2-one is CCN1CCN(C[C@@H](C(C)=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)butan-2-one?
The InChIKey is IZANMKDYPUKRMM-INIZCTEOSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-3-18-8-10-19(11-9-18)12-16(13(2)20)14-4-6-15(17)7-5-14/h4-7,16H,3,8-12H2,1-2H3/t16-/m0/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)butan-2-one?
(3S)-3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)butan-2-one has a molecular weight of 294.83 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)butan-2-one is sourced from PubChem (CID 71123868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).