3-(4-chlorophenyl)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one

C17H25ClN2O — CID 77427140

IUPAC3-(4-chlorophenyl)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one
SMILESCC(=O)C(CN1CCN(C(C)C)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C17H25ClN2O/c1-13(2)20-10-8-19(9-11-20)12-17(14(3)21)15-4-6-16(18)7-5-15/h4-7,13,17H,8-12H2,1-3H3
InChIKeyIRFYQZDQRJHFLY-UHFFFAOYSA-N
MW308.85 g/mol
LogP3.04
Rot. Bonds5

About 3-(4-chlorophenyl)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one

3-(4-chlorophenyl)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one (PubChem CID 77427140) has the molecular formula C17H25ClN2O and a molecular weight of 308.85 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one
PubChem CID77427140
Molecular FormulaC17H25ClN2O
Molecular Weight308.85 g/mol
Exact Mass308.17
IUPAC Name3-(4-chlorophenyl)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one
SMILESCC(=O)C(CN1CCN(C(C)C)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C17H25ClN2O/c1-13(2)20-10-8-19(9-11-20)12-17(14(3)21)15-4-6-16(18)7-5-15/h4-7,13,17H,8-12H2,1-3H3
InChIKeyIRFYQZDQRJHFLY-UHFFFAOYSA-N
XLogP3.04
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(4-chlorophenyl)-4-(4-propan-2-ylpiperazin-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-ethylpiperazin-1-yl)butan-2-one
CID 71123868
(3S)-3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]butan-2-one
CID 66767699
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
(2R)-1-(4-acetylpiperazin-1-yl)-2-(4-chlorophenyl)-4-methylpentan-3-one;(2S)-1-(4-acetylpiperazin-1-yl)-2-(4-chlorophenyl)-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-4-methyl-1-(4-methylpiperidin-1-yl)pentan-3-one;(2R)-2-(4-chlorophenyl)-4-methyl-1-(4-methylpiperidin-1-yl)pentan-3-one;(2R)-2-(4-chlorophenyl)-4-methyl-1-morpholin-4-ylpentan-3-one;(2R)-2-(4-chlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one
CID 161350586
3-(4-chloro-3-fluorophenyl)-4-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]butan-2-one;ethane
CID 143607281
1-[(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-3-methylidenepentyl]-4-propan-2-ylpiperazine
CID 66767092
3-(4-chloro-3-fluorophenyl)-4-(4-methylpiperazin-1-yl)butan-2-one
CID 77228787
(2R)-2-(4-chlorophenyl)-1-(4-fluoropiperidin-1-yl)-4-methylpentan-3-one
CID 59670872
(2S)-2-(4-chlorophenyl)-4-methyl-1-(1,4-oxazepan-4-yl)pentan-3-one
CID 59670900
2-(4-chlorophenyl)-3-(4-fluoropiperidin-1-yl)propanoic acid
CID 70677822

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one?
The IUPAC name of 3-(4-chlorophenyl)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one (CID 77427140) is 3-(4-chlorophenyl)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one?
The canonical SMILES for 3-(4-chlorophenyl)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one is CC(=O)C(CN1CCN(C(C)C)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one?
The InChIKey is IRFYQZDQRJHFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O/c1-13(2)20-10-8-19(9-11-20)12-17(14(3)21)15-4-6-16(18)7-5-15/h4-7,13,17H,8-12H2,1-3H3.
What are the key properties of 3-(4-chlorophenyl)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one?
3-(4-chlorophenyl)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one has a molecular weight of 308.85 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one is sourced from PubChem (CID 77427140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).