2-(C-benzyl-N-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C17H21NO2 — CID 135439833

IUPAC2-(C-benzyl-N-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESC/N=C(\Cc1ccccc1)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C17H21NO2/c1-17(2)10-14(19)16(15(20)11-17)13(18-3)9-12-7-5-4-6-8-12/h4-8,19H,9-11H2,1-3H3/b18-13+
InChIKeyADHQCAXOXFYWJN-QGOAFFKASA-N
MW271.36 g/mol
LogP3.50
Rot. Bonds3

About 2-(C-benzyl-N-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-(C-benzyl-N-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135439833) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-(C-benzyl-N-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(C-benzyl-N-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135439833
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name2-(C-benzyl-N-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESC/N=C(\Cc1ccccc1)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C17H21NO2/c1-17(2)10-14(19)16(15(20)11-17)13(18-3)9-12-7-5-4-6-8-12/h4-8,19H,9-11H2,1-3H3/b18-13+
InChIKeyADHQCAXOXFYWJN-QGOAFFKASA-N
XLogP3.50
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(Butylamino)methylene]-5-phenyl-1,3-cyclohexanedione
CID 135438786
5,5-dimethyl-2-(2'H-spiro[cyclohexane-1,3'-isoquinolin]-1'(4'H)-ylidene)-1,3-cyclohexanedione
CID 135403988
2-(N-butan-2-yl-C-propylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135457771
2-(3,3,5-trimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene)cyclohexane-1,3-dione
CID 135420345
5,5-dimethyl-2-(3,3,5-trimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene)cyclohexane-1,3-dione
CID 135420346
2-Benzoyl-3-[(2-hydroxyethyl)amino]-5,5-dimethyl-2-cyclohexen-1-one
CID 135495540
2-[(Cyclopentylamino)methylidene]-5-phenylcyclohexane-1,3-dione
CID 135401651
2-[(Cyclohexylamino)methylene]-5-phenyl-1,3-cyclohexanedione
CID 135401658
2-Ethanimidoyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135402371
2-(3,3-diethyl-3,4-dihydro-1(2H)-isoquinolinylidene)-5,5-dimethyl-1,3-cyclohexanedione
CID 135404003
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

Frequently Asked Questions

What is the IUPAC name of 2-(C-benzyl-N-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-(C-benzyl-N-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135439833) is 2-(C-benzyl-N-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(C-benzyl-N-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-(C-benzyl-N-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is C/N=C(\Cc1ccccc1)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 2-(C-benzyl-N-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is ADHQCAXOXFYWJN-QGOAFFKASA-N. The full InChI is InChI=1S/C17H21NO2/c1-17(2)10-14(19)16(15(20)11-17)13(18-3)9-12-7-5-4-6-8-12/h4-8,19H,9-11H2,1-3H3/b18-13+.
What are the key properties of 2-(C-benzyl-N-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-(C-benzyl-N-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 271.36 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(C-benzyl-N-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135439833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).