4-(2-aminoethoxy)-N-(2,5-diethoxyphenyl)-3,5-dimethylbenzamide

• ChemBase ID: 5266
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: C(C)Oc1ccc(cc1NC(=O)c1cc(C)c(OCCN)c(C)c1)OCC
• Canonical SMILES: NCCOc1c(C)cc(cc1C)C(=O)Nc1cc(OCC)ccc1OCC
• InChI: InChI=1S/C21H28N2O4/c1-5-25-17-7-8-19(26-6-2)18(13-17)23-21(24)16-11-14(3)20(15(4)12-16)27-10-9-22/h7-8,11-13H,5-6,9-10,22H2,1-4H3,(H,23,24)
• InChIKey: PHTPPZCTHZHCQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminoethoxy)-N-(2,5-diethoxyphenyl)-3,5-dimethylbenzamide
• IUPAC Traditional name: 4-(2-aminoethoxy)-N-(2,5-diethoxyphenyl)-3,5-dimethylbenzamide
• Synonyms: 4-(2-aminoethoxy)-N-(2,5-diethoxyphenyl)-3,5-dimethylbenzamide

Database IDs

• PubChem SID: 160968695; 99444096
• PubChem CID: 23653531

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.056044
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.57406086
• LogD (pH = 7.4): 1.6799573
• Log P: 3.42506
• Molar Refractivity: 108.5105 cm^3
• Polarizability: 41.069206 Å^3
• Polar Surface Area: 82.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.06
• LOG S: -4.94
• Solubility (Water): 4.27e-03 g/l

DETAILS

DrugBank - DB07625

Drug information: experimental