3-hydroxy-5-(4-methylphenyl)-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one

C28H33N3O3 — CID 135450217

IUPAC3-hydroxy-5-(4-methylphenyl)-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one
SMILESCc1ccc(C2CC(=O)C(/C=N/CCN3CCN(C(=O)Cc4ccccc4)CC3)=C(O)C2)cc1
InChIInChI=1S/C28H33N3O3/c1-21-7-9-23(10-8-21)24-18-26(32)25(27(33)19-24)20-29-11-12-30-13-15-31(16-14-30)28(34)17-22-5-3-2-4-6-22/h2-10,20,24,32H,11-19H2,1H3/b29-20+
InChIKeyCVARUJDNUQOXOT-ZTKZIYFRSA-N
MW459.59 g/mol
LogP3.71
Rot. Bonds7

About 3-hydroxy-5-(4-methylphenyl)-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one

3-hydroxy-5-(4-methylphenyl)-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one (PubChem CID 135450217) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 3-hydroxy-5-(4-methylphenyl)-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5-(4-methylphenyl)-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one
PubChem CID135450217
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name3-hydroxy-5-(4-methylphenyl)-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one
SMILESCc1ccc(C2CC(=O)C(/C=N/CCN3CCN(C(=O)Cc4ccccc4)CC3)=C(O)C2)cc1
InChIInChI=1S/C28H33N3O3/c1-21-7-9-23(10-8-21)24-18-26(32)25(27(33)19-24)20-29-11-12-30-13-15-31(16-14-30)28(34)17-22-5-3-2-4-6-22/h2-10,20,24,32H,11-19H2,1H3/b29-20+
InChIKeyCVARUJDNUQOXOT-ZTKZIYFRSA-N
XLogP3.71
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-hydroxy-5-(4-methylphenyl)-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-(4-methylphenyl)-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5-(4-methylphenyl)-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one (CID 135450217) is 3-hydroxy-5-(4-methylphenyl)-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5-(4-methylphenyl)-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5-(4-methylphenyl)-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one is Cc1ccc(C2CC(=O)C(/C=N/CCN3CCN(C(=O)Cc4ccccc4)CC3)=C(O)C2)cc1.
What is the InChIKey of 3-hydroxy-5-(4-methylphenyl)-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one?
The InChIKey is CVARUJDNUQOXOT-ZTKZIYFRSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-21-7-9-23(10-8-21)24-18-26(32)25(27(33)19-24)20-29-11-12-30-13-15-31(16-14-30)28(34)17-22-5-3-2-4-6-22/h2-10,20,24,32H,11-19H2,1H3/b29-20+.
What are the key properties of 3-hydroxy-5-(4-methylphenyl)-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one?
3-hydroxy-5-(4-methylphenyl)-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one has a molecular weight of 459.59 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-(4-methylphenyl)-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 135450217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).