(2E)-2-(1-hydroxypropylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one

C18H23NO2 — CID 135401372

IUPAC(2E)-2-(1-hydroxypropylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one
SMILESCC/C(O)=C1\C(=O)CC(C)(C)C\C1=N/c1ccccc1C
InChIInChI=1S/C18H23NO2/c1-5-15(20)17-14(10-18(3,4)11-16(17)21)19-13-9-7-6-8-12(13)2/h6-9,20H,5,10-11H2,1-4H3/b17-15+,19-14+
InChIKeyMUGDZUFYWVFEQZ-UHOLLTQSSA-N
MW285.39 g/mol
LogP4.68
Rot. Bonds2

About (2E)-2-(1-hydroxypropylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one

(2E)-2-(1-hydroxypropylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one (PubChem CID 135401372) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is (2E)-2-(1-hydroxypropylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-(1-hydroxypropylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one
PubChem CID135401372
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name(2E)-2-(1-hydroxypropylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one
SMILESCC/C(O)=C1\C(=O)CC(C)(C)C\C1=N/c1ccccc1C
InChIInChI=1S/C18H23NO2/c1-5-15(20)17-14(10-18(3,4)11-16(17)21)19-13-9-7-6-8-12(13)2/h6-9,20H,5,10-11H2,1-4H3/b17-15+,19-14+
InChIKeyMUGDZUFYWVFEQZ-UHOLLTQSSA-N
XLogP4.68
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.68
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 (2E)-2-(1-hydroxypropylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-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

3-hydroxy-2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-5-phenylcyclohex-2-en-1-one
CID 136499007
2-[N-(2-fluorophenyl)-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 136499009
5,5-Dimethyl-2-[1-(phenylamino)ethylidene]cyclohexane-1,3-dione
CID 135460472
2-(C-ethyl-N-phenylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 136499004
2-[C-ethyl-N-(2-methylphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 136499005
3-hydroxy-2-[C-methyl-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]-5-phenylcyclohex-2-en-1-one
CID 136499010
2-[(2,4-Dimethylanilino)methylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 135441983
2-Butanoyl-5,5-dimethyl-3-(3-nitroanilino)cyclohex-2-en-1-one
CID 135423500
(2E)-3-(4-aminophenyl)imino-2-(1-hydroxypentylidene)-5,5-dimethylcyclohexan-1-one
CID 135439843
3-(Benzylamino)-2-butanoyl-5,5-dimethylcyclohex-2-en-1-one
CID 135472565
2,6-Bis(1,1-dimethylethyl)cyclohexa-2,5-diene-1,4-dione, 4-p-tolylimine
CID 628142
5,5-Dimethyl-2-({[2-(trifluoromethyl)phenyl]amino}methylidene)cyclohexane-1,3-dione
CID 135420132

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1-hydroxypropylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one?
The IUPAC name of (2E)-2-(1-hydroxypropylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one (CID 135401372) is (2E)-2-(1-hydroxypropylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one.
What is the SMILES notation for (2E)-2-(1-hydroxypropylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one?
The canonical SMILES for (2E)-2-(1-hydroxypropylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one is CC/C(O)=C1\C(=O)CC(C)(C)C\C1=N/c1ccccc1C.
What is the InChIKey of (2E)-2-(1-hydroxypropylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one?
The InChIKey is MUGDZUFYWVFEQZ-UHOLLTQSSA-N. The full InChI is InChI=1S/C18H23NO2/c1-5-15(20)17-14(10-18(3,4)11-16(17)21)19-13-9-7-6-8-12(13)2/h6-9,20H,5,10-11H2,1-4H3/b17-15+,19-14+.
What are the key properties of (2E)-2-(1-hydroxypropylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one?
(2E)-2-(1-hydroxypropylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one has a molecular weight of 285.39 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-hydroxypropylidene)-5,5-dimethyl-3-(2-methylphenyl)iminocyclohexan-1-one is sourced from PubChem (CID 135401372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).