N-Caffeoylputrescine
PubChem CID: 5280559
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| Compound Synonyms | N-Caffeoylputrescine, Paucine, 29554-26-5, N-?Caffeoylputrescine,?(E)?-, N-Caffeoylputrescine, (E)-, caffeoylputrescine, 26148-06-1, (E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide, ZE5I4Z92IW, Cinnamamide, N-(4-aminobutyl)-3,4-dihydroxy-, (E)-, (2E)-N-(4-Aminobutyl)-3-(3,4-dihydroxyphenyl)-2-propenamide, 2-Propenamide, N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)-, (2E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)acrylamide, (2E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide, 2-Propenamide, N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)-, (2E)-, Caffeoyl putrescin (isomer of 390), (E)-N-Caffeoylputrescine, N-Caffeoylputrescine,(E)-, UNII-ZE5I4Z92IW, C03002, CHEBI:17417, KTZNZCYTXQYEHT-GQCTYLIASA-N, HY-N6085, 2-Propenamide, N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)-, (E)-, AKOS016346855, AKOS040760581, MS-23542, CS-0032361, Q27102387 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 95.6 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Polyamines |
| Deep Smiles | NCCCCNC=O)/C=C/cccccc6)O))O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 281.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H18N2O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | KTZNZCYTXQYEHT-GQCTYLIASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | caffeoylputrescine |
| Esol Class | Very soluble |
| Functional Groups | CN, c/C=C/C(=O)NC, cO |
| Compound Name | N-Caffeoylputrescine |
| Exact Mass | 250.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.132 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 250.29 |
| 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/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)/b6-4+ |
| Smiles | C1=CC(=C(C=C1/C=C/C(=O)NCCCCN)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Reference:ISBN:9788172361150