2-{[(4-ethoxyphenyl)amino]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 71544
• Molecular Formular: C17H16N2O3
• Molecular Mass: 296.32054
• Monoisotopic Mass: 296.11609238
• SMILES: c1ccc2C(=O)N(C(=O)c2c1)CNc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)NCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C17H16N2O3/c1-2-22-13-9-7-12(8-10-13)18-11-19-16(20)14-5-3-4-6-15(14)17(19)21/h3-10,18H,2,11H2,1H3
• InChIKey: UFTIHDWDIDPBGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-ethoxyphenyl)amino]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-{[(4-ethoxyphenyl)amino]methyl}isoindole-1,3-dione
• Synonyms: 2-{[(4-Ethoxyphenyl)amino]methyl}-1H-isoindole-1,3(2H)-dione

Database IDs

• PubChem SID: 162103813
• PubChem CID: 348062

CALCULATED PROPERTIES

• Acid pKa: 18.809366
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4917557
• LogD (pH = 7.4): 2.5007203
• Log P: 2.5008357
• Molar Refractivity: 84.5156 cm^3
• Polarizability: 31.068771 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT