2-methyl-N-[1-(3-phenylprop-2-enoyl)pyrrolidin-2-yl]butanamide
PubChem CID: 57369849
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| Compound Synonyms | 72755-20-5, (2S)-2-Methyl-N-[(2R)-1-[(2E)-1-oxo-3-phenyl-2-propen-1-yl]-2-pyrrolidinyl]butanamide, Roxburghiline, N-cinnamoyl-2-(2-methylbutanoylamino) pyrrolidine, B0005-150290 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCC1 |
| Np Classifier Class | Piperidine alkaloids |
| Deep Smiles | CCCC=O)NCCCCN5C=O)C=Ccccccc6))))))))))))))))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)N1CCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 413.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-N-[1-(3-phenylprop-2-enoyl)pyrrolidin-2-yl]butanamide |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H24N2O2 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)N1CCCC1 |
| Inchi Key | KZAOEMMZRGEBST-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | odorine |
| Esol Class | Soluble |
| Functional Groups | cC=CC(=O)N(C)C(C)NC(C)=O |
| Compound Name | 2-methyl-N-[1-(3-phenylprop-2-enoyl)pyrrolidin-2-yl]butanamide |
| Exact Mass | 300.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.184 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 300.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H24N2O2/c1-3-14(2)18(22)19-16-10-7-13-20(16)17(21)12-11-15-8-5-4-6-9-15/h4-6,8-9,11-12,14,16H,3,7,10,13H2,1-2H3,(H,19,22) |
| Smiles | CCC(C)C(=O)NC1CCCN1C(=O)C=CC2=CC=CC=C2 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Elaeagnoidea (Plant) Rel Props:Reference:ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Aglaia Odorata (Plant) Rel Props:Reference:ISBN:9788172362089