2-(3-methyl-2-phenylmorpholin-4-yl)(2H4)ethyl 2-phenylbutanoate

• ChemBase ID: 168884
• Molecular Formular: C23H29NO3
• Molecular Mass: 367.48126
• Monoisotopic Mass: 367.21474379
• SMILES: C1OC(C(N(C1)CCOC(=O)C(c1ccccc1)CC)C)c1ccccc1
• Canonical SMILES: CCC(c1ccccc1)C(=O)OCCN1CCOC(C1C)c1ccccc1
• InChI: InChI=1S/C23H29NO3/c1-3-21(19-10-6-4-7-11-19)23(25)27-17-15-24-14-16-26-22(18(24)2)20-12-8-5-9-13-20/h4-13,18,21-22H,3,14-17H2,1-2H3
• InChIKey: BAQKJENAVQLANS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-2-phenylmorpholin-4-yl)(^2H₄)ethyl 2-phenylbutanoate
• IUPAC Traditional name: 2-(3-methyl-2-phenylmorpholin-4-yl)(^2H₄)ethyl 2-phenylbutanoate
• Synonyms: 2-Phenylbutyric Acid 2-(3-Methyl-2-phenylmorpholino)ethyl Ester-d4; Fenbutrazatum-d4; Nethanol-d4; Phenbutrazate-d4; Phenbutrazatum-d4; 2-(3-Methyl-2-phenylmorpholino)ethyl-d4 2-Phenylbutyrate; α-Ethylbenzeneacetic Acid2-(3-Methyl-2-phenyl-4-morpholinyl)ethyl Ester-d4; Fenbutrazate-d4

Database IDs

• PubChem SID: 162263016
• PubChem CID: 71316716

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8139896
• LogD (pH = 7.4): 4.7059345
• Log P: 4.7454023
• Molar Refractivity: 107.1054 cm^3
• Polarizability: 42.4402 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F247252

Labelled Fenbutrazate, a derivative of Phenmetrazine (P314500). Fenbutrazate is a psychostimulant used as an anorexigen (appetite suppressant).

REFERENCES

• Betbeder, A. et al.: Bull. Soc. Pharm. Bord., 121, 125 (1982)
• Hengen, O.: Arzneim.-Forsch., 7, 524 (1982)