3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one

C24H29ClN2O2 — CID 10364384

IUPAC3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one
SMILESO=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)C(O)(c1ccccc1)C1CCC1
InChIInChI=1S/C24H29ClN2O2/c25-22-11-9-19(10-12-22)17-26-13-15-27(16-14-26)18-23(28)24(29,21-7-4-8-21)20-5-2-1-3-6-20/h1-3,5-6,9-12,21,29H,4,7-8,13-18H2
InChIKeySETLTJOYRUAMSH-UHFFFAOYSA-N
MW412.96 g/mol
LogP3.71
Rot. Bonds7

About 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one

3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one (PubChem CID 10364384) has the molecular formula C24H29ClN2O2 and a molecular weight of 412.96 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one.

Molecular Properties

Compound Name3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one
PubChem CID10364384
Molecular FormulaC24H29ClN2O2
Molecular Weight412.96 g/mol
Exact Mass412.19
IUPAC Name3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one
SMILESO=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)C(O)(c1ccccc1)C1CCC1
InChIInChI=1S/C24H29ClN2O2/c25-22-11-9-19(10-12-22)17-26-13-15-27(16-14-26)18-23(28)24(29,21-7-4-8-21)20-5-2-1-3-6-20/h1-3,5-6,9-12,21,29H,4,7-8,13-18H2
InChIKeySETLTJOYRUAMSH-UHFFFAOYSA-N
XLogP3.71
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.96
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Npc 14695
CID 192358
1-Cyclobutyl-1-hydroxy-3-[4-(2-methylprop-2-enyl)piperazin-1-yl]-1-phenylpropan-2-one
CID 9974679
1-Cyclohexyl-1-hydroxy-1-phenyl-3-(4-prop-2-enylpiperazin-1-yl)propan-2-one
CID 9998398
3-(4-Benzylpiperazin-1-yl)-1-hydroxy-1,1-diphenylpropan-2-one
CID 10340952
1-Cyclobutyl-1-hydroxy-1-phenyl-3-(4-prop-2-enylpiperazin-1-yl)propan-2-one
CID 10426670
3-(4-Benzylpiperazin-1-yl)-1-cyclohexyl-1-hydroxy-1-phenylpropan-2-one
CID 10431483
3-(4-But-3-enylpiperazin-1-yl)-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one
CID 10450090
N-[1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 57889796
N-(1-(4-(4-Chlorophenyl)-4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl)benzamide
CID 57889972
1-Cyclobutyl-1-hydroxy-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one
CID 10000610
1-Cyclobutyl-1-hydroxy-3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one
CID 10023442
3-(4-Benzylpiperazin-1-yl)-1-cyclopentyl-1-hydroxy-1-phenylpropan-2-one
CID 10023443

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one?
The IUPAC name of 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one (CID 10364384) is 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one.
What is the SMILES notation for 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one?
The canonical SMILES for 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one is O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)C(O)(c1ccccc1)C1CCC1.
What is the InChIKey of 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one?
The InChIKey is SETLTJOYRUAMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O2/c25-22-11-9-19(10-12-22)17-26-13-15-27(16-14-26)18-23(28)24(29,21-7-4-8-21)20-5-2-1-3-6-20/h1-3,5-6,9-12,21,29H,4,7-8,13-18H2.
What are the key properties of 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one?
3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one has a molecular weight of 412.96 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one is sourced from PubChem (CID 10364384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).