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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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).