1-[4-({[(1-ethylpyrrolidin-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)phenyl]pyrrolidin-2-one

• ChemBase ID: 17971
• Molecular Formular: C24H32N4O
• Molecular Mass: 392.53708
• Monoisotopic Mass: 392.25761166
• SMILES: N1(C(=O)CCC1)c1ccc(CN(CC2N(CCC2)CC)Cc2ncccc2)cc1
• Canonical SMILES: CCN1CCCC1CN(Cc1ccccn1)Cc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C24H32N4O/c1-2-27-15-5-8-23(27)19-26(18-21-7-3-4-14-25-21)17-20-10-12-22(13-11-20)28-16-6-9-24(28)29/h3-4,7,10-14,23H,2,5-6,8-9,15-19H2,1H3
• InChIKey: SJCLZNYFZGJVQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({[(1-ethylpyrrolidin-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)phenyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[4-({[(1-ethylpyrrolidin-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)phenyl]pyrrolidin-2-one
• Synonyms: 1-(4-{[(1-Ethyl-pyrrolidin-2-ylmethyl)-pyridin-2-ylmethyl-amino]-methyl}-phenyl)-pyrrolidin-2-one

Database IDs

• MDL Number: MFCD08146646
• PubChem SID: 160981278
• PubChem CID: 16672010

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7278849
• LogD (pH = 7.4): 0.6357803
• Log P: 2.6727116
• Molar Refractivity: 117.3873 cm^3
• Polarizability: 45.769688 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false