2-[4-({2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl}methyl)phenyl]benzonitrile

• ChemBase ID: 163479
• Molecular Formular: C25H27N3O
• Molecular Mass: 385.50138
• Monoisotopic Mass: 385.2154125
• SMILES: C1CCC2(C1)C(=O)N(C(=N2)CCCC)Cc1ccc(cc1)c1c(cccc1)C#N
• Canonical SMILES: CCCCC1=NC2(C(=O)N1Cc1ccc(cc1)c1ccccc1C#N)CCCC2
• InChI: InChI=1S/C25H27N3O/c1-2-3-10-23-27-25(15-6-7-16-25)24(29)28(23)18-19-11-13-20(14-12-19)22-9-5-4-8-21(22)17-26/h4-5,8-9,11-14H,2-3,6-7,10,15-16,18H2,1H3
• InChIKey: KWEQEHOPDHARIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl}methyl)phenyl]benzonitrile
• IUPAC Traditional name: 2-[4-({2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl}methyl)phenyl]benzonitrile
• Synonyms: 2-Butyl-3-[[2'-(cyano)biphenyl-4-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one; 4'-[(2-Butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-[1,1'-Biphenyl]-2-carbonitrile; 4'-((2-Butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl)-[1,1'-biphenyl]-2-carbonitrile

Database IDs

• CAS Number: 138401-24-8
• MDL Number: MFCD06658242
• PubChem SID: 162257614
• PubChem CID: 9843116

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.5125585
• LogD (pH = 7.4): 5.519885
• Log P: 5.5199795
• Molar Refractivity: 115.0755 cm^3
• Polarizability: 45.7328 Å^3
• Polar Surface Area: 56.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: WHite Solid
• Melting Point: 95-97°C

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - B693590

A butyldiazaspirononenone derivative used in the preparation of acetylcholinesterase inhibitors. An impurity found in Irbesartan (I751000).

REFERENCES

• Kavitha, C.V. et al.: Bioorg. Med. Chem., 15, 7391 (2007)