methyl 4-(3-{[1-(4-methoxyphenyl)pentyl]amino}propoxy)benzoate

• ChemBase ID: 163292
• Molecular Formular: C23H31NO4
• Molecular Mass: 385.49654
• Monoisotopic Mass: 385.22530848
• SMILES: COC(=O)c1ccc(cc1)OCCCNC(c1ccc(cc1)OC)CCCC
• Canonical SMILES: CCCCC(c1ccc(cc1)OC)NCCCOc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C23H31NO4/c1-4-5-7-22(18-8-12-20(26-2)13-9-18)24-16-6-17-28-21-14-10-19(11-15-21)23(25)27-3/h8-15,22,24H,4-7,16-17H2,1-3H3
• InChIKey: IKQCEVRCPUQRPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3-{[1-(4-methoxyphenyl)pentyl]amino}propoxy)benzoate
• IUPAC Traditional name: methyl 4-(3-{[1-(4-methoxyphenyl)pentyl]amino}propoxy)benzoate
• Synonyms: 4-[3-[Butyl(4-methoxyphenyl)methyl]aminopropoxy]-benzoic Acid Methyl Ester

Database IDs

• PubChem SID: 162257427
• PubChem CID: 71314373

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7124654
• LogD (pH = 7.4): 2.6498072
• Log P: 4.9096446
• Molar Refractivity: 111.3569 cm^3
• Polarizability: 43.79288 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Red Oil

Safety Information

• Storage Condition: Refrigerator