N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide
PubChem CID: 669595
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| Compound Synonyms | N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide, N-(2-PHENYLETHYL)-2H-1,3-BENZODIOXOLE-5-CARBOXAMIDE, Cambridge id 5866306, Oprea1_171857, Oprea1_344988, MLS001219550, Benzo[1,3]dioxole-5-carboxylic acid phenethyl-amide, CHEMBL1440317, SCHEMBL17822164, HMS2889P21, STK011649, AKOS003278699, NCGC00245245-01, SMR000608274, N-(2-phenyl)ethyl-3,4-methylenedioxybenzamide, AN-652/12270556, Z27761692 |
|---|---|
| Topological Polar Surface Area | 47.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 328.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P51151, P51450, O15118, Q16236, Q96QE3, Q96KQ7, P83916, P08659, Q99700, P43220, P38398, P63092, O95398 |
| Iupac Name | N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide |
| Prediction Hob | 1.0 |
| Target Id | NPT537, NPT538 |
| Xlogp | 3.0 |
| Molecular Formula | C16H15NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KBJGLIJMWJNSKP-UHFFFAOYSA-N |
| Fcsp3 | 0.1875 |
| Logs | -3.748 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.075 |
| Compound Name | N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 269.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 269.105 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 269.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.78756 |
| Inchi | InChI=1S/C16H15NO3/c18-16(17-9-8-12-4-2-1-3-5-12)13-6-7-14-15(10-13)20-11-19-14/h1-7,10H,8-9,11H2,(H,17,18) |
| Smiles | C1OC2=C(O1)C=C(C=C2)C(=O)NCCC3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Begonia Nantoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all