N-(3-amino-4-chlorophenyl)-4-(2-methoxyethoxy)benzamide

• ChemBase ID: 23206
• Molecular Formular: C16H17ClN2O3
• Molecular Mass: 320.77078
• Monoisotopic Mass: 320.09277009
• SMILES: C(=O)(Nc1cc(c(cc1)Cl)N)c1ccc(cc1)OCCOC
• Canonical SMILES: COCCOc1ccc(cc1)C(=O)Nc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C16H17ClN2O3/c1-21-8-9-22-13-5-2-11(3-6-13)16(20)19-12-4-7-14(17)15(18)10-12/h2-7,10H,8-9,18H2,1H3,(H,19,20)
• InChIKey: TXPIEYAZQGOHBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997370
• PubChem SID: 160986513
• PubChem CID: 28306685

CALCULATED PROPERTIES

• Acid pKa: 12.700057
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.635334
• LogD (pH = 7.4): 2.6355972
• Log P: 2.6356025
• Molar Refractivity: 88.6034 cm^3
• Polarizability: 32.85539 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false