Lanepitant

Base Information

• Chemical Name: Lanepitant
• CAS No.: 170566-84-4
• Molecular Formula: C33H45 N5 O3
• Molecular Weight: 559.74
• UNII: 17G8FN2E1F
• DSSTox Substance ID: DTXSID80168879
• Nikkaji Number: J694.642I
• Wikipedia: Lanepitant
• Wikidata: Q1804824
• NCI Thesaurus Code: C79124
• Pharos Ligand ID: 5A9SCSUN6HSB
• ChEMBL ID: CHEMBL42407
• Mol file: 170566-84-4.mol

Synonyms:1-(N-(2-methoxybenzyl)acetylamino)-3-(1H-indol-3-yl)-2-(N-(2-(4-(piperidin-1-yl)piperidin-1-yl)acetyl)amino)propane;Lanepitant;LY 303870;LY 306155;LY-303870;LY-306155;LY303870;LY306155

Chemical Property of Lanepitant

Chemical Property:

• Vapor Pressure: 5.85E-25mmHg at 25°C
• Boiling Point: 790.4°C at 760 mmHg
• PKA: 15.20±0.46(Predicted)
• Flash Point: 431.8°C
• PSA: 84.40000
• Density: 1.181g/cm³
• LogP: 4.91890
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 11
• Exact Mass: 559.35224031
• Heavy Atom Count: 41
• Complexity: 828

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)N(CC1=CC=CC=C1OC)CC(CC2=CNC3=CC=CC=C32)NC(=O)CN4CCC(CC4)N5CCCCC5
• Isomeric SMILES: CC(=O)N(CC1=CC=CC=C1OC)C[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)CN4CCC(CC4)N5CCCCC5