(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
PubChem CID: 5320157
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| Compound Synonyms | 6459-34-3, AC1NSZ4C, SCHEMBL1617706, DTXSID00415771, STL122178, (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide, AKOS002960872, SR-01000235100, SR-01000235100-1, 3-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]acrylamide, (2E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 56.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCC1CCCCC1)CCC1CCC2CCCC2C1 |
| Np Classifier Class | Cinnamic acid amides |
| Deep Smiles | COcccccc6))CCNC=O)/C=C/cccccc6)OCO5 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Benzodioxoles |
| Scaffold Graph Node Level | OC(CCC1CCC2OCOC2C1)NCCC1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H19NO4 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccc2c(c1)OCO2)NCCc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZDVBEJSAKORDPK-WEVVVXLNSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2105263157894736 |
| Logs | -4.984 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.571 |
| Synonyms | armatamide |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=C/C(=O)NC, c1cOCO1, cOC |
| Compound Name | (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 325.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 325.131 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 325.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.7481568 |
| Inchi | InChI=1S/C19H19NO4/c1-22-16-6-2-14(3-7-16)10-11-20-19(21)9-5-15-4-8-17-18(12-15)24-13-23-17/h2-9,12H,10-11,13H2,1H3,(H,20,21)/b9-5+ |
| Smiles | COC1=CC=C(C=C1)CCNC(=O)/C=C/C2=CC3=C(C=C2)OCO3 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Armatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all