1,3-dimethyl-7-{2-[(1-phenylpropan-2-yl)amino]ethyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 130375
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: O=c1n(c2ncn(c2c(=O)n1C)CCNC(C)Cc1ccccc1)C
• Canonical SMILES: CC(Cc1ccccc1)NCCn1cnc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C18H23N5O2/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2/h4-8,12-13,19H,9-11H2,1-3H3
• InChIKey: NMCHYWGKBADVMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-7-{2-[(1-phenylpropan-2-yl)amino]ethyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: fenethylline
• Synonyms: Fenethylline

Database IDs

• CAS Number: 3736-08-1
• PubChem SID: 162224654
• PubChem CID: 19527
• ATC CODE: N06BA10
• Chemspider ID: 18398
• DrugBank ID: DB01482
• KEGG ID: D07944
• Unique Ingredient Identifier: YZ0N7VL5R3
• Wikipedia Title: Fenethylline

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6605805
• LogD (pH = 7.4): -0.60641444
• Log P: 1.5196604
• Molar Refractivity: 96.342 cm^3
• Polarizability: 36.16175 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Schedule I (US); Schedule III (Canada)