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

C38H48N2O4 — CID 135526100

IUPAC2-[C-benzyl-N-[6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-phenylethylidene]amino]hexyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C(Cc2ccccc2)=N/CCCCCC/N=C(\Cc2ccccc2)C2=C(O)CC(C)(C)CC2=O)=C(O)C1
InChIInChI=1S/C38H48N2O4/c1-37(2)23-31(41)35(32(42)24-37)29(21-27-15-9-7-10-16-27)39-19-13-5-6-14-20-40-30(22-28-17-11-8-12-18-28)36-33(43)25-38(3,4)26-34(36)44/h7-12,15-18,41,43H,5-6,13-14,19-26H2,1-4H3/b39-29+,40-30+
InChIKeyMKDLRIAZDSFGJO-NXRKLTDKSA-N
MW596.81 g/mol
LogP8.32
Rot. Bonds13

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

2-[C-benzyl-N-[6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-phenylethylidene]amino]hexyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135526100) has the molecular formula C38H48N2O4 and a molecular weight of 596.81 g/mol. Its IUPAC name is 2-[C-benzyl-N-[6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-phenylethylidene]amino]hexyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[C-benzyl-N-[6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-phenylethylidene]amino]hexyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135526100
Molecular FormulaC38H48N2O4
Molecular Weight596.81 g/mol
Exact Mass596.36
IUPAC Name2-[C-benzyl-N-[6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-phenylethylidene]amino]hexyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C(Cc2ccccc2)=N/CCCCCC/N=C(\Cc2ccccc2)C2=C(O)CC(C)(C)CC2=O)=C(O)C1
InChIInChI=1S/C38H48N2O4/c1-37(2)23-31(41)35(32(42)24-37)29(21-27-15-9-7-10-16-27)39-19-13-5-6-14-20-40-30(22-28-17-11-8-12-18-28)36-33(43)25-38(3,4)26-34(36)44/h7-12,15-18,41,43H,5-6,13-14,19-26H2,1-4H3/b39-29+,40-30+
InChIKeyMKDLRIAZDSFGJO-NXRKLTDKSA-N
XLogP8.32
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.81
LogP ≤ 58.32
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
5-Phenyl-2-{[(2-phenylethyl)amino]methylidene}cyclohexane-1,3-dione
CID 135433264
2-(N-butan-2-yl-C-propylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135457771
2-[(Cyclohexylamino)methylene]-5-phenyl-1,3-cyclohexanedione
CID 135401658
2-(3,3-diethyl-3,4-dihydro-1(2H)-isoquinolinylidene)-5,5-dimethyl-1,3-cyclohexanedione
CID 135404003
2-[1-(Methylamino)propylidene]-5-phenylcyclohexane-1,3-dione
CID 135481529
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
2-(3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 135435889
2-(2-Cyclohexylethyliminomethyl)-3-hydroxy-5-(4-methylphenyl)cyclohex-2-en-1-one
CID 177648365

Frequently Asked Questions

What is the IUPAC name of 2-[C-benzyl-N-[6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-phenylethylidene]amino]hexyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[C-benzyl-N-[6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-phenylethylidene]amino]hexyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135526100) is 2-[C-benzyl-N-[6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-phenylethylidene]amino]hexyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[C-benzyl-N-[6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-phenylethylidene]amino]hexyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[C-benzyl-N-[6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-phenylethylidene]amino]hexyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(/C(Cc2ccccc2)=N/CCCCCC/N=C(\Cc2ccccc2)C2=C(O)CC(C)(C)CC2=O)=C(O)C1.
What is the InChIKey of 2-[C-benzyl-N-[6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-phenylethylidene]amino]hexyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is MKDLRIAZDSFGJO-NXRKLTDKSA-N. The full InChI is InChI=1S/C38H48N2O4/c1-37(2)23-31(41)35(32(42)24-37)29(21-27-15-9-7-10-16-27)39-19-13-5-6-14-20-40-30(22-28-17-11-8-12-18-28)36-33(43)25-38(3,4)26-34(36)44/h7-12,15-18,41,43H,5-6,13-14,19-26H2,1-4H3/b39-29+,40-30+.
What are the key properties of 2-[C-benzyl-N-[6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-phenylethylidene]amino]hexyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[C-benzyl-N-[6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-phenylethylidene]amino]hexyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 596.81 g/mol, XLogP of 8.32, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-benzyl-N-[6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-phenylethylidene]amino]hexyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135526100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).