(3S)-3-[3-(dimethylamino)propyl]-3H-2-benzofuran-1-one
PubChem CID: 14862613
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC12 |
| Np Classifier Class | Phthalide derivatives |
| Deep Smiles | CNCCC[C@@H]OC=O)cc5cccc6))))))))))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Benzofurans |
| Scaffold Graph Node Level | OC1OCC2CCCCC21 |
| Classyfire Subclass | Benzofuranones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 252.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-3-[3-(dimethylamino)propyl]-3H-2-benzofuran-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H17NO2 |
| Scaffold Graph Node Bond Level | O=C1OCc2ccccc21 |
| Inchi Key | NDHVOUMIKBJAQL-LBPRGKRZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | pierardine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, cC(=O)OC |
| Compound Name | (3S)-3-[3-(dimethylamino)propyl]-3H-2-benzofuran-1-one |
| Exact Mass | 219.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 219.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 219.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H17NO2/c1-14(2)9-5-8-12-10-6-3-4-7-11(10)13(15)16-12/h3-4,6-7,12H,5,8-9H2,1-2H3/t12-/m0/s1 |
| Smiles | CN(C)CCC[C@H]1C2=CC=CC=C2C(=O)O1 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Aphyllum (Plant) Rel Props:Reference:ISBN:9788185042053; ISBN:9788185042084