CompB

Base Information

• Chemical Name: CompB
• CAS No.: 256640-45-6
• Molecular Formula: C24H37N3O2
• UNII: 00M5444DIY
• DSSTox Substance ID: DTXSID801018432
• Nikkaji Number: J1.250.117J
• Wikipedia: J-113,397
• Wikidata: Q12745583
• Pharos Ligand ID: C91DCRGDBNQ7
• ChEMBL ID: CHEMBL357076
• Mol file: 256640-45-6.mol

Synonyms:1-(1-cyclooctylmethyl-3-hydroxymethyl-4-piperidyl)-3-ethyl-1,3-dihydro-2H-benzimidazol-2-one;CompB;J 113397;J-113397

Chemical Property of CompB

Chemical Property:

• XLogP3: 4.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 399.28857743
• Heavy Atom Count: 29
• Complexity: 534

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCN1C2=CC=CC=C2N(C1=O)C3CCN(CC3CO)CC4CCCCCCC4
• Isomeric SMILES: CCN1C2=CC=CC=C2N(C1=O)[C@@H]3CCN(C[C@H]3CO)CC4CCCCCCC4