Arecaidine
PubChem CID: 10355
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| Compound Synonyms | Arecaidine, 499-04-7, Methylguvacine, Arecaine, 1-Methyl-1,2,5,6-tetrahydropyridine-3-carboxylic acid, N-Methylguvacine, 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid, 1,2,5,6-Tetrahydro-1-methylnicotinic acid, NSC 76017, 1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid, UNII-0S8YEV0D4O, 0S8YEV0D4O, BRN 0112366, NICOTINIC ACID, 1,2,5,6-TETRAHYDRO-1-METHYL-, ARECAIDINE [MI], NSC-76017, 3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, CHEBI:2813, CHEMBL432561, DTXSID60198139, 5-22-01-00322 (Beilstein Handbook Reference), NSC76017, 1,2,5,6-Tetrahydro-1-methyl-Nicotinic acid, 1-methyl-5,6-dihydro-2H-pyridine-3-carboxylic acid, Methylguvacin, SCHEMBL336164, GTPL9487, DTXCID40120630, ALBB-031706, HY-N2368, BDBM50000107, STL565165, AKOS004912635, DA-42310, MS-22815, 1ST169080, CS-0022549, Nicotinic acid,2,5,6-tetrahydro-1-methyl-, C15864, Q9159393, 3-Pyridinecarboxylic acid,2,5,6-tetrahydro-1-methyl-, 1-Methyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid, 1-Methyl-1,2,5,6-tetrahydro-3-pyridinecarboxylic acid #, 3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-(9CI) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CNCC=CCC6)))C=O)O |
| Heavy Atom Count | 10.0 |
| Scaffold Graph Node Level | C1CCNCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 174.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | -2.3 |
| Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H11NO2 |
| Scaffold Graph Node Bond Level | C1=CCNCC1 |
| Inchi Key | DNJFTXKSFAMXQF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid, 1,2,5,6-Tetrahydro-1-methyl-nicotinic acid, 1,2,5,6-Tetrahydro-1-methylnicotinic acid, Arecaine, Isoguvacine, Methylguvacine, N-Methylguvacine, arecaidine, arecaine |
| Esol Class | Highly soluble |
| Functional Groups | CC=C(C)C(=O)O, CN(C)C |
| Compound Name | Arecaidine |
| Kingdom | Organic compounds |
| Exact Mass | 141.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 141.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 141.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10) |
| Smiles | CN1CCC=C(C1)C(=O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alkaloids and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Areca Catechu (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Piper Betle (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279