4-(2-aminoethoxy)-N-[3-chloro-2-ethoxy-5-(piperidin-1-yl)phenyl]-3,5-dimethylbenzamide

• ChemBase ID: 5267
• Molecular Formular: C24H32ClN3O3
• Molecular Mass: 445.98218
• Monoisotopic Mass: 445.21321958
• SMILES: N1(CCCCC1)c1cc(Cl)c(c(NC(=O)c2cc(C)c(OCCN)c(C)c2)c1)OCC
• Canonical SMILES: NCCOc1c(C)cc(cc1C)C(=O)Nc1cc(cc(c1OCC)Cl)N1CCCCC1
• InChI: InChI=1S/C24H32ClN3O3/c1-4-30-23-20(25)14-19(28-9-6-5-7-10-28)15-21(23)27-24(29)18-12-16(2)22(17(3)13-18)31-11-8-26/h12-15H,4-11,26H2,1-3H3,(H,27,29)
• InChIKey: CKBBGCJYKCLKHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminoethoxy)-N-[3-chloro-2-ethoxy-5-(piperidin-1-yl)phenyl]-3,5-dimethylbenzamide
• IUPAC Traditional name: 4-(2-aminoethoxy)-N-[3-chloro-2-ethoxy-5-(piperidin-1-yl)phenyl]-3,5-dimethylbenzamide
• Synonyms: 4-(2-aminoethoxy)-N-(3-chloro-2-ethoxy-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide

Database IDs

• PubChem SID: 99444097; 160968696
• PubChem CID: 23653533

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.551874
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9282283
• LogD (pH = 7.4): 3.0429447
• Log P: 4.8989096
• Molar Refractivity: 128.6741 cm^3
• Polarizability: 48.21943 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.63
• LOG S: -5.15
• Solubility (Water): 3.14e-03 g/l

DETAILS

DrugBank - DB07626

Drug information: experimental