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IUPAC4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide
| Property | Value | Unit | Source |
|---|---|---|---|
| Formal charge | 0 | — | pubchem |
| Molecular formula | C14H22ClN3O2 | — | pubchem |
| Molecular weight | 299.80 | g/mol | chembl |
| 299.79 | g/mol | pubchem |
| Property | Value | Unit | Source |
|---|---|---|---|
| LogP (experimental) | 1.8 | — | pubchem |
| Melting point | 171-173 | — | pubchem |
| Water solubility | Crystal; decomposes at 145 °C. Solubility at 25 °C (g/100 mL): water 48; ethanol (95%) 9; absolute ethanol 6; benzene 0.10; chloroform 0.10. Stable in acidic solutions. Unstable in strongly alkaline solutions. /Metoclopramide Dihydrochloride monohydrate/ | — | pubchem |
| Property | Value | Unit | Source |
|---|---|---|---|
| ALogP | 2.00 | — | chembl |
| XLogP | 2.6 | — | pubchem |
| MolLogP (Crippen) | 2.002 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| H-bond acceptors | 4 | — | chembl |
| 4 | — | pubchem | |
| H-bond donors | 2 | — | chembl |
| 2 | — | pubchem | |
| Lipinski violations | 0 | — | chembl |
| 0 | — | rdkit | |
| Passes rule of 3 | N | — | chembl |
| Rotatable bonds | 7 | — | chembl |
| 7 | — | pubchem | |
| Polar surface area (TPSA) | 67.59 | Ų | chembl |
| 67.6 | Ų | pubchem | |
| Passes Lipinski rule | Sí | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| QED (drug-likeness) | 0.756 | — | rdkit |
| Passes Veber rule | Sí | — | rdkit |
| Fraction Csp³ | 0.5 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Complexity | 300 | — | pubchem |
| Heavy atom count | 20 | — | pubchem |
| Molar refractivity | 82.54 | cm³/mol | rdkit |
| Surface area (Labute ASA) | 124.6 | Ų | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Aromatic rings | 1 | — | rdkit |
| Aliphatic rings | 0 | — | rdkit |
| Total rings | 1 | — | rdkit |
| Heteroatoms | 6 | — | rdkit |
| Amide bonds | 1 | — | rdkit |
| Stereocenters | 0 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Maximum clinical phase | 4.0 | — | chembl |
| Property | Value | Unit | Source |
|---|---|---|---|
| Rdkit class | Amida | — | rdkit |
The structural core without substituents — useful for comparing chemical families and structure-activity relationships.