2-(dimethylamino)ethyl (2E)-2-(phenylformamido)-3-[4-(propan-2-yloxy)phenyl]prop-2-enoate hydrochloride

• ChemBase ID: 181503
• Molecular Formular: C23H29ClN2O4
• Molecular Mass: 432.94036
• Monoisotopic Mass: 432.1815851
• SMILES: C(=C\c1ccc(OC(C)C)cc1)(/NC(=O)c1ccccc1)\C(=O)OCCN(C)C.Cl
• Canonical SMILES: CN(CCOC(=O)/C(=C\c1ccc(cc1)OC(C)C)/NC(=O)c1ccccc1)C.Cl
• InChI: InChI=1S/C23H28N2O4.ClH/c1-17(2)29-20-12-10-18(11-13-20)16-21(23(27)28-15-14-25(3)4)24-22(26)19-8-6-5-7-9-19;/h5-13,16-17H,14-15H2,1-4H3,(H,24,26);1H/b21-16+
• InChIKey: ISCBVILGLMCPMH-JEBHESKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)ethyl (2E)-2-(phenylformamido)-3-[4-(propan-2-yloxy)phenyl]prop-2-enoate hydrochloride
• IUPAC Traditional name: 2-(dimethylamino)ethyl (2E)-3-(4-isopropoxyphenyl)-2-(phenylformamido)prop-2-enoate hydrochloride

Database IDs

• PubChem SID: 164237413
• PubChem CID: 52993188

CALCULATED PROPERTIES

• Acid pKa: 13.149143
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8494131
• LogD (pH = 7.4): 2.610922
• Log P: 3.6668522
• Molar Refractivity: 115.2179 cm^3
• Polarizability: 43.964043 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds