2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one

C17H21NO2 — CID 135526001

IUPAC2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one
SMILESC/N=C1\CC(C)(C)CC(=O)C1=C(O)Cc1ccccc1
InChIInChI=1S/C17H21NO2/c1-17(2)10-13(18-3)16(15(20)11-17)14(19)9-12-7-5-4-6-8-12/h4-8,19H,9-11H2,1-3H3/b16-14?,18-13+
InChIKeyYFEBVCJRTDJGNL-BLOLUTEISA-N
MW271.36 g/mol
LogP3.50
Rot. Bonds2

About 2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one

2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one (PubChem CID 135526001) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one.

Molecular Properties

Compound Name2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one
PubChem CID135526001
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one
SMILESC/N=C1\CC(C)(C)CC(=O)C1=C(O)Cc1ccccc1
InChIInChI=1S/C17H21NO2/c1-17(2)10-13(18-3)16(15(20)11-17)14(19)9-12-7-5-4-6-8-12/h4-8,19H,9-11H2,1-3H3/b16-14?,18-13+
InChIKeyYFEBVCJRTDJGNL-BLOLUTEISA-N
XLogP3.50
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(N-butan-2-yl-C-propylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135457771
2-Benzoyl-3-[(2-hydroxyethyl)amino]-5,5-dimethyl-2-cyclohexen-1-one
CID 135495540
5,5-Dimethyl-2-{[(2-phenylethyl)amino]methylene}cyclohexane-1,3-dione
CID 135421534
2-{1-[(2-Phenylethyl)amino]propylidene}cyclopentane-1,3-dione
CID 135421548
2-Acetyl-3-[(2-phenylethyl)amino]-2-cyclopenten-1-one
CID 135435988
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-[(Sec-butylamino)methylene]-5-phenyl-1,3-cyclohexanedione
CID 135403694
5-Phenyl-2-[(propylamino)methylene]-1,3-cyclohexanedione
CID 135473451
2-Benzoyl-5,5-dimethyl-3-[(2-phenylethyl)amino]-2-cyclohexen-1-one
CID 135495580

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one?
The IUPAC name of 2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one (CID 135526001) is 2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one.
What is the SMILES notation for 2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one?
The canonical SMILES for 2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one is C/N=C1\CC(C)(C)CC(=O)C1=C(O)Cc1ccccc1.
What is the InChIKey of 2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one?
The InChIKey is YFEBVCJRTDJGNL-BLOLUTEISA-N. The full InChI is InChI=1S/C17H21NO2/c1-17(2)10-13(18-3)16(15(20)11-17)14(19)9-12-7-5-4-6-8-12/h4-8,19H,9-11H2,1-3H3/b16-14?,18-13+.
What are the key properties of 2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one?
2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one has a molecular weight of 271.36 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one is sourced from PubChem (CID 135526001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).