methyl 3-(3-{bis[(2H7)propan-2-yl]amino}-1-phenylpropyl)-4-hydroxybenzoate

• ChemBase ID: 167917
• Molecular Formular: C23H31NO3
• Molecular Mass: 369.49714
• Monoisotopic Mass: 369.23039386
• SMILES: c1cc(cc(c1O)C(CCN(C(C)C)C(C)C)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)C(c1ccccc1)CCN(C(C)C)C(C)C)O
• InChI: InChI=1S/C23H31NO3/c1-16(2)24(17(3)4)14-13-20(18-9-7-6-8-10-18)21-15-19(23(26)27-5)11-12-22(21)25/h6-12,15-17,20,25H,13-14H2,1-5H3
• InChIKey: LAPCBEFVTNSDFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3-{bis[(^2H₇)propan-2-yl]amino}-1-phenylpropyl)-4-hydroxybenzoate
• IUPAC Traditional name: methyl 3-{3-[bis(^2H₇)propan-2-ylamino]-1-phenylpropyl}-4-hydroxybenzoate
• Synonyms: 3-[3-[Bis(1-methylethyl)amino]-1-phenylpropyl]-4-hydroxy-benzoic Acid-d14 Methyl Ester; N,N-Diisopropyl-d14-3-[(5-methoxycarbonyl)-2-hydroxy)phenyl]-3-phenyl-propylamine

Database IDs

• CAS Number: 1189439-59-5
• PubChem SID: 162262050
• PubChem CID: 45039049

CALCULATED PROPERTIES

• Acid pKa: 8.664735
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8609071
• LogD (pH = 7.4): 2.7963765
• Log P: 3.9612157
• Molar Refractivity: 110.9413 cm^3
• Polarizability: 42.98086 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid