2-(4-chlorobenzoyl)-6-(4-phenylpiperazin-1-yl)cyclohexan-1-one

C23H25ClN2O2 — CID 3063748

IUPAC2-(4-chlorobenzoyl)-6-(4-phenylpiperazin-1-yl)cyclohexan-1-one
SMILESO=C(c1ccc(Cl)cc1)C1CCCC(N2CCN(c3ccccc3)CC2)C1=O
InChIInChI=1S/C23H25ClN2O2/c24-18-11-9-17(10-12-18)22(27)20-7-4-8-21(23(20)28)26-15-13-25(14-16-26)19-5-2-1-3-6-19/h1-3,5-6,9-12,20-21H,4,7-8,13-16H2
InChIKeyBNNFYUHDABYIEI-UHFFFAOYSA-N
MW396.92 g/mol
LogP4.08
Rot. Bonds4

About 2-(4-chlorobenzoyl)-6-(4-phenylpiperazin-1-yl)cyclohexan-1-one

2-(4-chlorobenzoyl)-6-(4-phenylpiperazin-1-yl)cyclohexan-1-one (PubChem CID 3063748) has the molecular formula C23H25ClN2O2 and a molecular weight of 396.92 g/mol. Its IUPAC name is 2-(4-chlorobenzoyl)-6-(4-phenylpiperazin-1-yl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(4-chlorobenzoyl)-6-(4-phenylpiperazin-1-yl)cyclohexan-1-one
PubChem CID3063748
Molecular FormulaC23H25ClN2O2
Molecular Weight396.92 g/mol
Exact Mass396.16
IUPAC Name2-(4-chlorobenzoyl)-6-(4-phenylpiperazin-1-yl)cyclohexan-1-one
SMILESO=C(c1ccc(Cl)cc1)C1CCCC(N2CCN(c3ccccc3)CC2)C1=O
InChIInChI=1S/C23H25ClN2O2/c24-18-11-9-17(10-12-18)22(27)20-7-4-8-21(23(20)28)26-15-13-25(14-16-26)19-5-2-1-3-6-19/h1-3,5-6,9-12,20-21H,4,7-8,13-16H2
InChIKeyBNNFYUHDABYIEI-UHFFFAOYSA-N
XLogP4.08
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-phenylpiperazin-1-yl)cyclododecylidene]hydroxylamine
CID 4249511
4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]benzoic acid
CID 171769087
(4-chlorophenyl)-(1,3-dihydroxy-2-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[3,4-a]pyrrolizin-4-yl)methanone
CID 91896951
2-[4-(3-chlorophenyl)piperazin-1-yl]cyclopentan-1-one
CID 62053498
(2R)-1-(4-chlorophenyl)-2-hydroxy-4-(4-phenylpiperazin-1-yl)butan-1-one
CID 92967009
2-(4-chlorobenzoyl)cyclopentane-1-carboxylic acid
CID 53411598
5-chloro-2-(4-phenylpiperazin-1-yl)benzaldehyde
CID 114843841
1-cycloheptyl-4-phenylpiperazine
CID 2846720
(3R)-1-(4-chlorophenyl)-3-[4-(4-chlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1115587
(3R)-1-(3-chlorophenyl)-3-[4-(4-chlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1087586
4-[4-(4-chlorophenyl)piperazin-1-yl]cyclohexan-1-ol
CID 114762371
4-fluoro-3-(4-phenylpiperazin-1-yl)benzoic acid
CID 82537634

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobenzoyl)-6-(4-phenylpiperazin-1-yl)cyclohexan-1-one?
The IUPAC name of 2-(4-chlorobenzoyl)-6-(4-phenylpiperazin-1-yl)cyclohexan-1-one (CID 3063748) is 2-(4-chlorobenzoyl)-6-(4-phenylpiperazin-1-yl)cyclohexan-1-one.
What is the SMILES notation for 2-(4-chlorobenzoyl)-6-(4-phenylpiperazin-1-yl)cyclohexan-1-one?
The canonical SMILES for 2-(4-chlorobenzoyl)-6-(4-phenylpiperazin-1-yl)cyclohexan-1-one is O=C(c1ccc(Cl)cc1)C1CCCC(N2CCN(c3ccccc3)CC2)C1=O.
What is the InChIKey of 2-(4-chlorobenzoyl)-6-(4-phenylpiperazin-1-yl)cyclohexan-1-one?
The InChIKey is BNNFYUHDABYIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O2/c24-18-11-9-17(10-12-18)22(27)20-7-4-8-21(23(20)28)26-15-13-25(14-16-26)19-5-2-1-3-6-19/h1-3,5-6,9-12,20-21H,4,7-8,13-16H2.
What are the key properties of 2-(4-chlorobenzoyl)-6-(4-phenylpiperazin-1-yl)cyclohexan-1-one?
2-(4-chlorobenzoyl)-6-(4-phenylpiperazin-1-yl)cyclohexan-1-one has a molecular weight of 396.92 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobenzoyl)-6-(4-phenylpiperazin-1-yl)cyclohexan-1-one is sourced from PubChem (CID 3063748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).