1-(4-Hydroxy-3-methoxycinnamoylamino)-4-guanidinobutane
PubChem CID: 46173375
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| Compound Synonyms | 1-(4-hydroxy-3-methoxycinnamoylamino)-4-guanidinobutane |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 125.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | COccc/C=C/C=O)NCCCC[NH+]=CN)N)))))))))))ccc6O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 394.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | diaminomethylidene-[4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]butyl]azanium |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H23N4O3+ |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | UBMDAKWARMURDL-FNORWQNLSA-O |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | feruloylagmatine |
| Esol Class | Very soluble |
| Functional Groups | C[NH+]=C(N)N, c/C=C/C(=O)NC, cO, cOC |
| Compound Name | 1-(4-Hydroxy-3-methoxycinnamoylamino)-4-guanidinobutane |
| Exact Mass | 307.177 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 307.177 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 307.37 |
| 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 |
| Inchi | InChI=1S/C15H22N4O3/c1-22-13-10-11(4-6-12(13)20)5-7-14(21)18-8-2-3-9-19-15(16)17/h4-7,10,20H,2-3,8-9H2,1H3,(H,18,21)(H4,16,17,19)/p+1/b7-5+ |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)NCCCC[NH+]=C(N)N)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids, Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10993146