N-[2-Hydroxy-2-(4-hydroxyphenyl)ethyl]cinnamide
PubChem CID: 131750976
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| Compound Synonyms | N-Cinnamoyloctopamine, N-Cinnamoyl-2,4'-dihydroxyphenethylamine, N-[2-Hydroxy-2-(4-hydroxyphenyl)ethyl]cinnamide, N-[2-Hydroxy-2-(4-hydroxyphenyl)ethyl]-3-phenyl-2-propenamide |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.6 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCC1CCCCC1)CCC1CCCCC1 |
| Np Classifier Class | Cinnamic acid amides |
| Deep Smiles | O=C/C=Ccccccc6))))))))NCCcccccc6))O)))))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)NCCC1CCCCC1 |
| Classyfire Subclass | Styrenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 342.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-phenylprop-2-enamide |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.1 |
| Superclass | Benzenoids |
| Subclass | Styrenes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H17NO3 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)NCCc1ccccc1 |
| Inchi Key | CWMOJJSULWWJSO-WDZFZDKYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | N-Cinnamoyl-2,4'-dihydroxyphenethylamine, N-Cinnamoyloctopamine, N-[2-Hydroxy-2-(4-hydroxyphenyl)ethyl]-3-phenyl-2-propenamide, (2Z)-N-[2-Hydroxy-2-(4-hydroxyphenyl)ethyl]-3-phenylprop-2-enimidate, n-2-hydroxy-2-(4-hydroxyphenyl)ethyl cinnamide |
| Esol Class | Soluble |
| Functional Groups | CO, c/C=CC(=O)NC, cO |
| Compound Name | N-[2-Hydroxy-2-(4-hydroxyphenyl)ethyl]cinnamide |
| Kingdom | Organic compounds |
| Exact Mass | 283.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 283.121 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 283.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H17NO3/c19-15-9-7-14(8-10-15)16(20)12-18-17(21)11-6-13-4-2-1-3-5-13/h1-11,16,19-20H,12H2,(H,18,21)/b11-6- |
| Smiles | C1=CC=C(C=C1)/C=C\C(=O)NCC(C2=CC=C(C=C2)O)O |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Styrenes |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
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