N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-[2-(thiophen-2-yl)ethyl](3,3,3-2H3)propanamide

• ChemBase ID: 177627
• Molecular Formular: C20H25NO2S
• Molecular Mass: 343.483
• Monoisotopic Mass: 343.16060005
• SMILES: c1cc(c2c(c1)CC(CC2)N(CCc1cccs1)C(=O)CC)OC
• Canonical SMILES: CCC(=O)N(C1CCc2c(C1)cccc2OC)CCc1cccs1
• InChI: InChI=1S/C20H25NO2S/c1-3-20(22)21(12-11-17-7-5-13-24-17)16-9-10-18-15(14-16)6-4-8-19(18)23-2/h4-8,13,16H,3,9-12,14H2,1-2H3
• InChIKey: ZFRSCAOJQBFSLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-[2-(thiophen-2-yl)ethyl](3,3,3-^2H₃)propanamide
• IUPAC Traditional name: N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-[2-(thiophen-2-yl)ethyl](3,3,3-^2H₃)propanamide
• Synonyms: N-(1,2,3,4-Tetrahydro-5-methoxy-2-naphthalenyl)-N-[2-(2-thienyl)ethyl]propanamide-d3; rac-Rotigotine-d3 Methyl Ether Amide

Database IDs

• PubChem SID: 164233537
• PubChem CID: 71752121

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4433007
• LogD (pH = 7.4): 4.4433026
• Log P: 4.4433026
• Molar Refractivity: 98.6657 cm^3
• Polarizability: 38.13733 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ether
• Apperance: Orange Oil

DETAILS

Toronto Research Chemicals - R700727

Intermediate in the production of labelled Rotigotine