N-benzyl-N-[3-(2-methylpropoxy)-2-(pyrrolidin-1-yl)propyl]aniline hydrochloride

• ChemBase ID: 103938
• Molecular Formular: C24H35ClN2O
• Molecular Mass: 403.0005
• Monoisotopic Mass: 402.24379143
• SMILES: Cl.CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
• Canonical SMILES: CC(COCC(N1CCCC1)CN(c1ccccc1)Cc1ccccc1)C.Cl
• InChI: InChI=1S/C24H34N2O.ClH/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22;/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3;1H
• InChIKey: JXBBWYGMTNAYNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-[3-(2-methylpropoxy)-2-(pyrrolidin-1-yl)propyl]aniline hydrochloride
• IUPAC Traditional name: bepridil hydrochloride
• Synonyms: 1-Isobutoxy-2-pyrrolidino-3-(N-benzylanilino)propane hydrochloride; BEPRIDIL; Bepridil hydrochloride

Database IDs

• CAS Number: 74764-40-2
• MDL Number: MFCD00065498
• PubChem SID: 24277824; 162092728
• PubChem CID: 50088

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2161436
• LogD (pH = 7.4): 3.7309508
• Log P: 5.4872994
• Molar Refractivity: 115.1172 cm^3
• Polarizability: 44.71466 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: white powder
• Melting Point: 91°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: UY1162000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

DETAILS

MP Biomedicals - 02153627

Hydrochloride
A non-selective calcium channel blocker.

Sigma Aldrich - B5016

Biochem/physiol Actions
Non-selective calcium channel blocker and class IV antiarrhythmic agent; inhibits Na+-Ca2+ exchange; inhibits growth of brain tumor cells in vitro.