5-(4-chlorophenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one

C19H24ClN3O2 — CID 135426150

IUPAC5-(4-chlorophenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one
SMILESO=C1CC(c2ccc(Cl)cc2)CC(O)=C1/C=N/CCN1CCNCC1
InChIInChI=1S/C19H24ClN3O2/c20-16-3-1-14(2-4-16)15-11-18(24)17(19(25)12-15)13-22-7-10-23-8-5-21-6-9-23/h1-4,13,15,21,24H,5-12H2/b22-13+
InChIKeyLPKFPBSCWIWLLX-LPYMAVHISA-N
MW361.87 g/mol
LogP2.57
Rot. Bonds5

About 5-(4-chlorophenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one

5-(4-chlorophenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one (PubChem CID 135426150) has the molecular formula C19H24ClN3O2 and a molecular weight of 361.87 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one
PubChem CID135426150
Molecular FormulaC19H24ClN3O2
Molecular Weight361.87 g/mol
Exact Mass361.16
IUPAC Name5-(4-chlorophenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one
SMILESO=C1CC(c2ccc(Cl)cc2)CC(O)=C1/C=N/CCN1CCNCC1
InChIInChI=1S/C19H24ClN3O2/c20-16-3-1-14(2-4-16)15-11-18(24)17(19(25)12-15)13-22-7-10-23-8-5-21-6-9-23/h1-4,13,15,21,24H,5-12H2/b22-13+
InChIKeyLPKFPBSCWIWLLX-LPYMAVHISA-N
XLogP2.57
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one?
The IUPAC name of 5-(4-chlorophenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one (CID 135426150) is 5-(4-chlorophenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 5-(4-chlorophenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one?
The canonical SMILES for 5-(4-chlorophenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one is O=C1CC(c2ccc(Cl)cc2)CC(O)=C1/C=N/CCN1CCNCC1.
What is the InChIKey of 5-(4-chlorophenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one?
The InChIKey is LPKFPBSCWIWLLX-LPYMAVHISA-N. The full InChI is InChI=1S/C19H24ClN3O2/c20-16-3-1-14(2-4-16)15-11-18(24)17(19(25)12-15)13-22-7-10-23-8-5-21-6-9-23/h1-4,13,15,21,24H,5-12H2/b22-13+.
What are the key properties of 5-(4-chlorophenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one?
5-(4-chlorophenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one has a molecular weight of 361.87 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 135426150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).