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

C19H25N3O2 — CID 135418632

IUPAC3-hydroxy-5-phenyl-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1/C=N/CCN1CCNCC1
InChIInChI=1S/C19H25N3O2/c23-18-12-16(15-4-2-1-3-5-15)13-19(24)17(18)14-21-8-11-22-9-6-20-7-10-22/h1-5,14,16,20,23H,6-13H2/b21-14+
InChIKeyOTKQAOZWXDACSJ-KGENOOAVSA-N
MW327.43 g/mol
LogP1.92
Rot. Bonds5

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

3-hydroxy-5-phenyl-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one (PubChem CID 135418632) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 3-hydroxy-5-phenyl-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5-phenyl-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one
PubChem CID135418632
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name3-hydroxy-5-phenyl-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1/C=N/CCN1CCNCC1
InChIInChI=1S/C19H25N3O2/c23-18-12-16(15-4-2-1-3-5-15)13-19(24)17(18)14-21-8-11-22-9-6-20-7-10-22/h1-5,14,16,20,23H,6-13H2/b21-14+
InChIKeyOTKQAOZWXDACSJ-KGENOOAVSA-N
XLogP1.92
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.92
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 3-hydroxy-5-phenyl-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5-phenyl-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one (CID 135418632) is 3-hydroxy-5-phenyl-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5-phenyl-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5-phenyl-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one is O=C1CC(c2ccccc2)CC(O)=C1/C=N/CCN1CCNCC1.
What is the InChIKey of 3-hydroxy-5-phenyl-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one?
The InChIKey is OTKQAOZWXDACSJ-KGENOOAVSA-N. The full InChI is InChI=1S/C19H25N3O2/c23-18-12-16(15-4-2-1-3-5-15)13-19(24)17(18)14-21-8-11-22-9-6-20-7-10-22/h1-5,14,16,20,23H,6-13H2/b21-14+.
What are the key properties of 3-hydroxy-5-phenyl-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one?
3-hydroxy-5-phenyl-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one has a molecular weight of 327.43 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-phenyl-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 135418632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).