3-[3-({3-[benzyl(methyl)amino]propyl}(methyl)amino)propyl]-3,4-dihydroquinazolin-4-one hydrochloride

• ChemBase ID: 221676
• Molecular Formular: C23H31ClN4O
• Molecular Mass: 414.97144
• Monoisotopic Mass: 414.21863931
• SMILES: c1(=O)n(cnc2c1cccc2)CCCN(CCCN(Cc1ccccc1)C)C.Cl
• Canonical SMILES: CN(CCCn1cnc2c(c1=O)cccc2)CCCN(Cc1ccccc1)C.Cl
• InChI: InChI=1S/C23H30N4O.ClH/c1-25(14-8-16-26(2)18-20-10-4-3-5-11-20)15-9-17-27-19-24-22-13-7-6-12-21(22)23(27)28;/h3-7,10-13,19H,8-9,14-18H2,1-2H3;1H
• InChIKey: UDUNLRMVQMWPGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-({3-[benzyl(methyl)amino]propyl}(methyl)amino)propyl]-3,4-dihydroquinazolin-4-one hydrochloride
• IUPAC Traditional name: 3-[3-({3-[benzyl(methyl)amino]propyl}(methyl)amino)propyl]quinazolin-4-one hydrochloride

Database IDs

• PubChem SID: 164277586
• PubChem CID: 45598558

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.5390258
• LogD (pH = 7.4): 0.059714787
• Log P: 2.8300996
• Molar Refractivity: 118.1777 cm^3
• Polarizability: 44.22271 Å^3
• Polar Surface Area: 39.15 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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