2-[N-benzyl-C-[3-benzylimino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C34H40N2O4 — CID 135480843

IUPAC2-[N-benzyl-C-[3-benzylimino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C(CC/C(=N\Cc2ccccc2)C2=C(O)CC(C)(C)CC2=O)=N/Cc2ccccc2)=C(O)C1
InChIInChI=1S/C34H40N2O4/c1-33(2)17-27(37)31(28(38)18-33)25(35-21-23-11-7-5-8-12-23)15-16-26(36-22-24-13-9-6-10-14-24)32-29(39)19-34(3,4)20-30(32)40/h5-14,37,39H,15-22H2,1-4H3/b35-25+,36-26+
InChIKeyRPJVISKZJGQXLW-DKKRNIPZSA-N
MW540.70 g/mol
LogP7.45
Rot. Bonds9

About 2-[N-benzyl-C-[3-benzylimino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[N-benzyl-C-[3-benzylimino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135480843) has the molecular formula C34H40N2O4 and a molecular weight of 540.70 g/mol. Its IUPAC name is 2-[N-benzyl-C-[3-benzylimino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[N-benzyl-C-[3-benzylimino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135480843
Molecular FormulaC34H40N2O4
Molecular Weight540.70 g/mol
Exact Mass540.30
IUPAC Name2-[N-benzyl-C-[3-benzylimino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C(CC/C(=N\Cc2ccccc2)C2=C(O)CC(C)(C)CC2=O)=N/Cc2ccccc2)=C(O)C1
InChIInChI=1S/C34H40N2O4/c1-33(2)17-27(37)31(28(38)18-33)25(35-21-23-11-7-5-8-12-23)15-16-26(36-22-24-13-9-6-10-14-24)32-29(39)19-34(3,4)20-30(32)40/h5-14,37,39H,15-22H2,1-4H3/b35-25+,36-26+
InChIKeyRPJVISKZJGQXLW-DKKRNIPZSA-N
XLogP7.45
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[N-benzyl-C-[3-benzylimino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one with MolForge

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Related Compounds

5,5-dimethyl-2-(2'H-spiro[cyclohexane-1,3'-isoquinolin]-1'(4'H)-ylidene)-1,3-cyclohexanedione
CID 135403988
2-[(Benzylamino)methylidene]-5-phenylcyclohexane-1,3-dione
CID 135408143
3-hydroxy-5-phenyl-2-(N-prop-2-enyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one
CID 135537366
2-(C-benzyl-N-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135439833
1-[2-Hydroxy-4-phenyl-6-(2-phenylethylimino)cyclohexen-1-yl]ethanone
CID 135439844
2-Benzoyl-5,5-dimethyl-3-[(2-phenylethyl)amino]-2-cyclohexen-1-one
CID 135495580
3-(Benzylamino)-2-butanoyl-5,5-dimethylcyclohex-2-en-1-one
CID 135472565
2-[(Benzylamino)methylidene]-5-(4-methylphenyl)cyclohexane-1,3-dione
CID 135426140
6-[[(2Z)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid
CID 135401284
(2E)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
CID 135447560
2-(1-(Benzylamino)ethylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 135436085
Cambridge id 5219975
CID 135481259

Frequently Asked Questions

What is the IUPAC name of 2-[N-benzyl-C-[3-benzylimino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[N-benzyl-C-[3-benzylimino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135480843) is 2-[N-benzyl-C-[3-benzylimino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[N-benzyl-C-[3-benzylimino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[N-benzyl-C-[3-benzylimino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(/C(CC/C(=N\Cc2ccccc2)C2=C(O)CC(C)(C)CC2=O)=N/Cc2ccccc2)=C(O)C1.
What is the InChIKey of 2-[N-benzyl-C-[3-benzylimino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is RPJVISKZJGQXLW-DKKRNIPZSA-N. The full InChI is InChI=1S/C34H40N2O4/c1-33(2)17-27(37)31(28(38)18-33)25(35-21-23-11-7-5-8-12-23)15-16-26(36-22-24-13-9-6-10-14-24)32-29(39)19-34(3,4)20-30(32)40/h5-14,37,39H,15-22H2,1-4H3/b35-25+,36-26+.
What are the key properties of 2-[N-benzyl-C-[3-benzylimino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[N-benzyl-C-[3-benzylimino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 540.70 g/mol, XLogP of 7.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-benzyl-C-[3-benzylimino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135480843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).