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

C36H44N2O4 — CID 135476270

IUPAC2-[N-benzyl-C-[5-benzylimino-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)pentyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C(CCCC/C(=N\Cc2ccccc2)C2=C(O)CC(C)(C)CC2=O)=N/Cc2ccccc2)=C(O)C1
InChIInChI=1S/C36H44N2O4/c1-35(2)19-29(39)33(30(40)20-35)27(37-23-25-13-7-5-8-14-25)17-11-12-18-28(38-24-26-15-9-6-10-16-26)34-31(41)21-36(3,4)22-32(34)42/h5-10,13-16,39,41H,11-12,17-24H2,1-4H3/b37-27+,38-28+
InChIKeyBPPZOGUDQYIFGP-RIGUPBQNSA-N
MW568.76 g/mol
LogP8.23
Rot. Bonds11

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

2-[N-benzyl-C-[5-benzylimino-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)pentyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135476270) has the molecular formula C36H44N2O4 and a molecular weight of 568.76 g/mol. Its IUPAC name is 2-[N-benzyl-C-[5-benzylimino-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)pentyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[N-benzyl-C-[5-benzylimino-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)pentyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135476270
Molecular FormulaC36H44N2O4
Molecular Weight568.76 g/mol
Exact Mass568.33
IUPAC Name2-[N-benzyl-C-[5-benzylimino-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)pentyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C(CCCC/C(=N\Cc2ccccc2)C2=C(O)CC(C)(C)CC2=O)=N/Cc2ccccc2)=C(O)C1
InChIInChI=1S/C36H44N2O4/c1-35(2)19-29(39)33(30(40)20-35)27(37-23-25-13-7-5-8-14-25)17-11-12-18-28(38-24-26-15-9-6-10-16-26)34-31(41)21-36(3,4)22-32(34)42/h5-10,13-16,39,41H,11-12,17-24H2,1-4H3/b37-27+,38-28+
InChIKeyBPPZOGUDQYIFGP-RIGUPBQNSA-N
XLogP8.23
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.76
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-[5-benzylimino-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)pentyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[N-benzyl-C-[5-benzylimino-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)pentyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135476270) is 2-[N-benzyl-C-[5-benzylimino-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)pentyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[N-benzyl-C-[5-benzylimino-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)pentyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[N-benzyl-C-[5-benzylimino-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)pentyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(/C(CCCC/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-[5-benzylimino-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)pentyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is BPPZOGUDQYIFGP-RIGUPBQNSA-N. The full InChI is InChI=1S/C36H44N2O4/c1-35(2)19-29(39)33(30(40)20-35)27(37-23-25-13-7-5-8-14-25)17-11-12-18-28(38-24-26-15-9-6-10-16-26)34-31(41)21-36(3,4)22-32(34)42/h5-10,13-16,39,41H,11-12,17-24H2,1-4H3/b37-27+,38-28+.
What are the key properties of 2-[N-benzyl-C-[5-benzylimino-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)pentyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[N-benzyl-C-[5-benzylimino-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)pentyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 568.76 g/mol, XLogP of 8.23, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-benzyl-C-[5-benzylimino-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)pentyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135476270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).