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

C23H31N3O3 — CID 135421771

IUPAC3-hydroxy-5,5-dimethyl-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/CCN2CCN(C(=O)Cc3ccccc3)CC2)=C(O)C1
InChIInChI=1S/C23H31N3O3/c1-23(2)15-20(27)19(21(28)16-23)17-24-8-9-25-10-12-26(13-11-25)22(29)14-18-6-4-3-5-7-18/h3-7,17,27H,8-16H2,1-2H3/b24-17+
InChIKeyQOGBBVXLTFMAAI-JJIBRWJFSA-N
MW397.52 g/mol
LogP2.65
Rot. Bonds6

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

3-hydroxy-5,5-dimethyl-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one (PubChem CID 135421771) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one
PubChem CID135421771
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name3-hydroxy-5,5-dimethyl-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/CCN2CCN(C(=O)Cc3ccccc3)CC2)=C(O)C1
InChIInChI=1S/C23H31N3O3/c1-23(2)15-20(27)19(21(28)16-23)17-24-8-9-25-10-12-26(13-11-25)22(29)14-18-6-4-3-5-7-18/h3-7,17,27H,8-16H2,1-2H3/b24-17+
InChIKeyQOGBBVXLTFMAAI-JJIBRWJFSA-N
XLogP2.65
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.65
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-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one (CID 135421771) is 3-hydroxy-5,5-dimethyl-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one is CC1(C)CC(=O)C(/C=N/CCN2CCN(C(=O)Cc3ccccc3)CC2)=C(O)C1.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one?
The InChIKey is QOGBBVXLTFMAAI-JJIBRWJFSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-23(2)15-20(27)19(21(28)16-23)17-24-8-9-25-10-12-26(13-11-25)22(29)14-18-6-4-3-5-7-18/h3-7,17,27H,8-16H2,1-2H3/b24-17+.
What are the key properties of 3-hydroxy-5,5-dimethyl-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-[2-[4-(2-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one has a molecular weight of 397.52 g/mol, XLogP of 2.65, 6 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-phenylacetyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 135421771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).