N-(4-amino-2-methylphenyl)-3-(2-ethoxyethoxy)benzamide

• ChemBase ID: 23514
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: C(=O)(Nc1c(cc(N)cc1)C)c1cc(OCCOCC)ccc1
• Canonical SMILES: CCOCCOc1cccc(c1)C(=O)Nc1ccc(cc1C)N
• InChI: InChI=1S/C18H22N2O3/c1-3-22-9-10-23-16-6-4-5-14(12-16)18(21)20-17-8-7-15(19)11-13(17)2/h4-8,11-12H,3,9-10,19H2,1-2H3,(H,20,21)
• InChIKey: ONRUGRIYCMSILO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-methylphenyl)-3-(2-ethoxyethoxy)benzamide
• IUPAC Traditional name: N-(4-amino-2-methylphenyl)-3-(2-ethoxyethoxy)benzamide
• Synonyms: N-(4-Amino-2-methylphenyl)-3-(2-ethoxyethoxy)-benzamide

Database IDs

• MDL Number: MFCD09997509
• PubChem SID: 160986821
• PubChem CID: 28306876

CALCULATED PROPERTIES

• Acid pKa: 12.63409
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.888294
• LogD (pH = 7.4): 2.9016123
• Log P: 2.9017873
• Molar Refractivity: 93.5884 cm^3
• Polarizability: 34.57303 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false