Evodiamide
PubChem CID: 189454
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| Compound Synonyms | Evodiamide, n-[2-(1h-indol-3-yl)ethyl]-n-methyl-2-(methylamino)benzamide, DTXSID60922219, 116965-70-9, Benzamide, N-(2-(1H-indol-3-yl)ethyl)-N-methyl-2-(methylamino)-, N-(2-(1H-Indol-3-yl)ethyl)-N-methyl-2-(methylamino)benzamide, Benzamide, N-[2-(1H-indol-3-yl)ethyl]-N-methyl-2-(methylamino)-, DTXCID601351105, A813575, N-[2-(1H-Indol-3-yl)ethyl]-N-methyl- 2-(methylamino)benzamide |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 48.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCC1CCC2CCCCC21)C1CCCCC1 |
| Deep Smiles | CNcccccc6C=O)NCCcc[nH]cc5cccc6)))))))))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC(NCCC1CNC2CCCCC12)C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 400.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-[2-(1H-indol-3-yl)ethyl]-N-methyl-2-(methylamino)benzamide |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H21N3O |
| Scaffold Graph Node Bond Level | O=C(NCCc1c[nH]c2ccccc12)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KDRYLUSBBOOWIC-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2105263157894736 |
| Logs | -3.47 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.117 |
| Synonyms | evodiamide |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)N(C)C, cNC, c[nH]c |
| Compound Name | Evodiamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 307.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 307.168 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 307.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.352470095652174 |
| Inchi | InChI=1S/C19H21N3O/c1-20-17-9-5-4-8-16(17)19(23)22(2)12-11-14-13-21-18-10-6-3-7-15(14)18/h3-10,13,20-21H,11-12H2,1-2H3 |
| Smiles | CNC1=CC=CC=C1C(=O)N(C)CCC2=CNC3=CC=CC=C32 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Evodia Rutaecarpa (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:npass_chem_all