N-(5-amino-2-methoxyphenyl)-3-butoxybenzamide

• ChemBase ID: 22891
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: C(=O)(Nc1cc(N)ccc1OC)c1cc(OCCCC)ccc1
• Canonical SMILES: CCCCOc1cccc(c1)C(=O)Nc1cc(N)ccc1OC
• InChI: InChI=1S/C18H22N2O3/c1-3-4-10-23-15-7-5-6-13(11-15)18(21)20-16-12-14(19)8-9-17(16)22-2/h5-9,11-12H,3-4,10,19H2,1-2H3,(H,20,21)
• InChIKey: LHYNOUGVPGLDSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methoxyphenyl)-3-butoxybenzamide
• IUPAC Traditional name: N-(5-amino-2-methoxyphenyl)-3-butoxybenzamide
• Synonyms: N-(5-Amino-2-methoxyphenyl)-3-butoxybenzamide

Database IDs

• MDL Number: MFCD09997212
• PubChem SID: 160986198
• PubChem CID: 28306461

CALCULATED PROPERTIES

• Acid pKa: 11.913111
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.201642
• LogD (pH = 7.4): 3.2441761
• Log P: 3.2447612
• Molar Refractivity: 93.0919 cm^3
• Polarizability: 34.634594 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