(2E,4E)-N-isobutyl-7-(3,4-methylenedioxyphenyl)-hepta-2,4-dienamide
PubChem CID: 637860
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| Compound Synonyms | C18H23NO3, CHEBI:70102, (2E,4E)-N-isobutyl-7-(3,4-methylenedioxyphenyl)-hepta-2,4-dienamide, (2E,4E)-7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hepta-2,4-dienamide, Chingchengenamide A, CHEMBL3338737, SCHEMBL17073967, SCHEMBL17073968, AKOS040735884, Q27138441 |
|---|---|
| Topological Polar Surface Area | 47.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 403.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2E,4E)-7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hepta-2,4-dienamide |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C18H23NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AQKACENWDQZESU-PBOULFJWSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -4.242 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.829 |
| Compound Name | (2E,4E)-N-isobutyl-7-(3,4-methylenedioxyphenyl)-hepta-2,4-dienamide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 301.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 301.168 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 301.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.296011381818182 |
| Inchi | InChI=1S/C18H23NO3/c1-14(2)12-19-18(20)8-6-4-3-5-7-15-9-10-16-17(11-15)22-13-21-16/h3-4,6,8-11,14H,5,7,12-13H2,1-2H3,(H,19,20)/b4-3+,8-6+ |
| Smiles | CC(C)CNC(=O)/C=C/C=C/CCC1=CC2=C(C=C1)OCO2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Boehmeriaefolium (Plant) Rel Props:Source_db:npass_chem_all