(2E,4E,10E)-11-(1,3-benzodioxol-5-yl)-N-propan-2-ylundeca-2,4,10-trienamide
PubChem CID: 101422868
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 47.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Deep Smiles | CCNC=O)/C=C/C=C/CCCC/C=C/cccccc6)OCO5))))))))))))))))))))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Benzodioxoles |
| Scaffold Graph Node Level | C1CCC2OCOC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 482.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4E,10E)-11-(1,3-benzodioxol-5-yl)-N-propan-2-ylundeca-2,4,10-trienamide |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H27NO3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)OCO2 |
| Inchi Key | OGINASRVRKLXSP-ADDDGJNWSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | pipericide |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C=C/C(=O)NC, c/C=C/C, c1cOCO1 |
| Compound Name | (2E,4E,10E)-11-(1,3-benzodioxol-5-yl)-N-propan-2-ylundeca-2,4,10-trienamide |
| Exact Mass | 341.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 341.199 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 341.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H27NO3/c1-17(2)22-21(23)12-10-8-6-4-3-5-7-9-11-18-13-14-19-20(15-18)25-16-24-19/h6,8-15,17H,3-5,7,16H2,1-2H3,(H,22,23)/b8-6+,11-9+,12-10+ |
| Smiles | CC(C)NC(=O)/C=C/C=C/CCCC/C=C/C1=CC2=C(C=C1)OCO2 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Reference:ISBN:9788190648912