N-[amino(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]benzamide

• ChemBase ID: 57993
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: C1(=C(NC(=O)c2ccccc2)N)C(=O)CC(CC1=O)(C)C
• Canonical SMILES: NC(=C1C(=O)CC(CC1=O)(C)C)NC(=O)c1ccccc1
• InChI: InChI=1S/C16H18N2O3/c1-16(2)8-11(19)13(12(20)9-16)14(17)18-15(21)10-6-4-3-5-7-10/h3-7H,8-9,17H2,1-2H3,(H,18,21)
• InChIKey: IEANTHQXDRPLMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[amino(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]benzamide
• IUPAC Traditional name: N-[amino(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]benzamide
• Synonyms: N-[Amino(4,4-dimethyl-2,6-dioxocyclohexylidene)-methyl]benzamide

Database IDs

• MDL Number: MFCD00811692
• PubChem SID: 162062756
• PubChem CID: 625347

CALCULATED PROPERTIES

• Acid pKa: 13.384324
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9386708
• LogD (pH = 7.4): 1.9455246
• Log P: 1.945613
• Molar Refractivity: 89.0277 cm^3
• Polarizability: 30.057644 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false