Propoxyphene, (R,R)-
PubChem CID: 6093219
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| Compound Synonyms | Propoxyphene, (R,R)-, SFJ709WU1X, UNII-SFJ709WU1X, 745736-89-4, Benzeneethanol, alpha-((1R)-2-(dimethylamino)-1-methylethyl)-alpha-phenyl-, 1-propanoate, (alphaR)-, l-Propoxyphene, BENZENEETHANOL, .ALPHA.-((1R)-2-(DIMETHYLAMINO)-1-METHYLETHYL)-.ALPHA.-PHENYL-, 1-PROPANOATE, (.ALPHA.R)-, NCGC00247706-01, SCHEMBL6279254, AKOS015962231, (1R,2R)-1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 397.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Is Pains | False |
| Molecular Formula | C22H29NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XLMALTXPSGQGBX-XMSQKQJNSA-N |
| Fcsp3 | 0.4090909090909091 |
| Rotatable Bond Count | 9.0 |
| Compound Name | Propoxyphene, (R,R)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 339.22 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 339.22 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 339.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.339369800000001 |
| Inchi | InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22-/m1/s1 |
| Smiles | CCC(=O)O[C@@](CC1=CC=CC=C1)(C2=CC=CC=C2)[C@H](C)CN(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Coffea Liberica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cola Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Firmiana Simplex (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ilex Cornuta (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ilex Paraguariensis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Paullinia Cupana (Plant) Rel Props:Source_db:cmaup_ingredients