N-(2-aminoethyl)-2-(3-chloro-4-{[4-(propan-2-yl)phenyl]methoxy}phenyl)acetamide

• ChemBase ID: 6218
• Molecular Formular: C20H25ClN2O2
• Molecular Mass: 360.8777
• Monoisotopic Mass: 360.16045573
• SMILES: c1(c(cc(cc1)CC(=O)NCCN)Cl)OCc1ccc(cc1)C(C)C
• Canonical SMILES: NCCNC(=O)Cc1ccc(c(c1)Cl)OCc1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H25ClN2O2/c1-14(2)17-6-3-15(4-7-17)13-25-19-8-5-16(11-18(19)21)12-20(24)23-10-9-22/h3-8,11,14H,9-10,12-13,22H2,1-2H3,(H,23,24)
• InChIKey: DFXJYVQAAFOZDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-2-(3-chloro-4-{[4-(propan-2-yl)phenyl]methoxy}phenyl)acetamide
• IUPAC Traditional name: N-(2-aminoethyl)-2-{3-chloro-4-[(4-isopropylphenyl)methoxy]phenyl}acetamide
• Synonyms: N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE

Database IDs

• PubChem SID: 99445081; 160969643
• PubChem CID: 6102763

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.538632
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7047966
• LogD (pH = 7.4): 1.8984976
• Log P: 3.6465995
• Molar Refractivity: 102.1057 cm^3
• Polarizability: 39.861588 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.58
• LOG S: -5.94
• Solubility (Water): 4.19e-04 g/l

DETAILS

DrugBank - DB08610

Drug information: experimental