[3-(2-ethyl-10H-phenothiazin-10-yl)-2-methylpropyl]bis(2H3)methylamine

• ChemBase ID: 168830
• Molecular Formular: C20H26N2S
• Molecular Mass: 326.49884
• Monoisotopic Mass: 326.18166984
• SMILES: c1ccc2c(c1)Sc1c(N2CC(CN(C)C)C)cc(cc1)CC
• Canonical SMILES: CCc1ccc2c(c1)N(CC(CN(C)C)C)c1c(S2)cccc1
• InChI: InChI=1S/C20H26N2S/c1-5-16-10-11-20-18(12-16)22(14-15(2)13-21(3)4)17-8-6-7-9-19(17)23-20/h6-12,15H,5,13-14H2,1-4H3
• InChIKey: USKHCLAXJXCWMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-ethyl-10H-phenothiazin-10-yl)-2-methylpropyl]bis(^2H₃)methylamine
• IUPAC Traditional name: [3-(2-ethylphenothiazin-10-yl)-2-methylpropyl]bis(^2H₃)methylamine
• Synonyms: 2-Ethyl-N,N,β-trimethyl-10H-phenothiazine-10-propanamine-d6; 10-[3-(Dimethylamino-d6)-2-methylpropyl]-2-ethylphenothiazine; Diquel-d6; Ethotrimeprazine-d6; Ethylisobutrazine-d6; Etymemazine-d6

Database IDs

• PubChem SID: 162262962
• PubChem CID: 57369481

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0067694
• LogD (pH = 7.4): 3.356933
• Log P: 5.368269
• Molar Refractivity: 103.0101 cm^3
• Polarizability: 39.61238 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - E938502

A labelled derivative of Phenothiazine, an antibacterial compound.

REFERENCES

• Miyazawa, A., et al.: Nature, 423, 949 (1990)
• Lameh, J., et al.: Pharmaceut. Res., et al.: 7, 1213 (1990)
• Zhang, X., et al.: J. Biol. Chem., 270, 5541 (1990)
• Hurley, J., et al.: J. Neurochem., 72, 413 (1990)