3-hydroxy-5,5-dimethyl-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one

C23H33N3O2 — CID 135441828

IUPAC3-hydroxy-5,5-dimethyl-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/CCN2CCN(CCc3ccccc3)CC2)=C(O)C1
InChIInChI=1S/C23H33N3O2/c1-23(2)16-21(27)20(22(28)17-23)18-24-9-11-26-14-12-25(13-15-26)10-8-19-6-4-3-5-7-19/h3-7,18,27H,8-17H2,1-2H3/b24-18+
InChIKeyYADOPQJGSLCNDW-HKOYGPOVSA-N
MW383.54 g/mol
LogP3.12
Rot. Bonds7

About 3-hydroxy-5,5-dimethyl-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one

3-hydroxy-5,5-dimethyl-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one (PubChem CID 135441828) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one
PubChem CID135441828
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC Name3-hydroxy-5,5-dimethyl-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/CCN2CCN(CCc3ccccc3)CC2)=C(O)C1
InChIInChI=1S/C23H33N3O2/c1-23(2)16-21(27)20(22(28)17-23)18-24-9-11-26-14-12-25(13-15-26)10-8-19-6-4-3-5-7-19/h3-7,18,27H,8-17H2,1-2H3/b24-18+
InChIKeyYADOPQJGSLCNDW-HKOYGPOVSA-N
XLogP3.12
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,5-Dimethyl-2-{[(2-phenylethyl)amino]methylene}cyclohexane-1,3-dione
CID 135421534
5,5-Dimethyl-2-[[[1-(2-phenylacetyl)piperidin-4-yl]methylamino]methylidene]cyclohexane-1,3-dione
CID 135447900
5,5-Dimethyl-2-[({2-[4-(2-phenylacetyl)piperazin-1-YL]ethyl}amino)methylidene]cyclohexane-1,3-dione
CID 135421771
2-{[(2-{4-[(4-Fluorophenyl)acetyl]piperazin-1-yl}ethyl)amino]methylidene}-5,5-dimethylcyclohexane-1,3-dione
CID 135435894
5-Phenyl-2-[({2-[4-(phenylacetyl)-1-piperazinyl]ethyl}amino)methylene]-1,3-cyclohexanedione
CID 135449236
5-(4-Methylphenyl)-2-[({2-[4-(phenylacetyl)piperazin-1-yl]ethyl}amino)methylene]cyclohexane-1,3-dione
CID 135450217
2-({[2-(4-Benzylpiperazin-1-yl)ethyl]amino}methylidene)-5-phenylcyclohexane-1,3-dione
CID 135538818
2-[(2-Phenylethylamino)methylidene]cyclohexane-1,3-dione
CID 135438896
5,5-Dimethyl-2-[({2-[4-(phenylcarbonyl)piperazin-1-yl]ethyl}amino)methylidene]cyclohexane-1,3-dione
CID 135421774
2-[2-(Dimethylamino)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 146459603
3-Hydroxy-5-(4-methylphenyl)-2-(2-piperidin-1-ylethyliminomethyl)cyclohex-2-en-1-one
CID 177380412
5-Phenyl-2-({[2-(4-propanoylpiperazin-1-yl)ethyl]amino}methylidene)cyclohexane-1,3-dione
CID 135412862

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,5-dimethyl-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one (CID 135441828) is 3-hydroxy-5,5-dimethyl-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one is CC1(C)CC(=O)C(/C=N/CCN2CCN(CCc3ccccc3)CC2)=C(O)C1.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one?
The InChIKey is YADOPQJGSLCNDW-HKOYGPOVSA-N. The full InChI is InChI=1S/C23H33N3O2/c1-23(2)16-21(27)20(22(28)17-23)18-24-9-11-26-14-12-25(13-15-26)10-8-19-6-4-3-5-7-19/h3-7,18,27H,8-17H2,1-2H3/b24-18+.
What are the key properties of 3-hydroxy-5,5-dimethyl-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one has a molecular weight of 383.54 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,5-dimethyl-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 135441828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).