4-(2-aminoethoxy)-3,5-dichloro-N-[3-(propan-2-yloxy)phenyl]benzamide

• ChemBase ID: 5700
• Molecular Formular: C18H20Cl2N2O3
• Molecular Mass: 383.269
• Monoisotopic Mass: 382.08509787
• SMILES: CC(C)Oc1cccc(NC(=O)c2cc(Cl)c(OCCN)c(Cl)c2)c1
• Canonical SMILES: NCCOc1c(Cl)cc(cc1Cl)C(=O)Nc1cccc(c1)OC(C)C
• InChI: InChI=1S/C18H20Cl2N2O3/c1-11(2)25-14-5-3-4-13(10-14)22-18(23)12-8-15(19)17(16(20)9-12)24-7-6-21/h3-5,8-11H,6-7,21H2,1-2H3,(H,22,23)
• InChIKey: AYKUIRSGEMLIFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminoethoxy)-3,5-dichloro-N-[3-(propan-2-yloxy)phenyl]benzamide
• IUPAC Traditional name: 4-(2-aminoethoxy)-3,5-dichloro-N-(3-isopropoxyphenyl)benzamide
• Synonyms: 4-(2-AMINOETHOXY)-3,5-DICHLORO-N-[3-(1-METHYLETHOXY)PHENYL]BENZAMIDE

Database IDs

• PubChem SID: 160969127; 99444543
• PubChem CID: 23653530

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.630514
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9727068
• LogD (pH = 7.4): 2.0784657
• Log P: 3.9342766
• Molar Refractivity: 101.2447 cm^3
• Polarizability: 38.835148 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.06
• LOG S: -5.44
• Solubility (Water): 1.38e-03 g/l

DETAILS

DrugBank - DB08072

Drug information: experimental