1-benzyl-N-[(Z)-benzylideneamino]-1,2,3,6-tetrahydropyridin-1-ium-4-carboxamide
Formula:C20H22N3O
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-benzyl-N-[(Z)-benzylideneamino]-1,2,3,6-tetrahydropyridin-1-ium-4-carboxamide is a drug-like molecule.
| MolName | 1-benzyl-N-[(Z)-benzylideneamino]-1,2,3,6-tetrahydropyridin-1-ium-4-carboxamide |
| MolecularFormula | C20H22N3O |
| Smiles | O=C(C1=CC[NH+](Cc2ccccc2)CC1)N/N=C\c1ccccc1 |
| InChI | InChI=1S/C20H21N3O/c24-20(22-21-15-17-7-3-1-4-8-17)19-11-13-23(14-12-19)16-18-9-5-2-6-10-18/h1-11,15H,12-14,16H2,(H,22,24)/p+1 |
| InChIK | PWUMFNSXPXQLAN-UHFFFAOYSA-O |
| TotalMolweight | 320.415 |
| Molweight | 320.415 |
| MonoisotopicMass | 320.176287 |
| CLogP | 1.2512 |
| CLogS | -3.549 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 277.58 |
| Relative PSA | 0.1931 |
| PolarSurfaceArea | 45.9 |
| Druglikeness | 5.3256 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.70833 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
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1 - 1-benzyl-N-[(Z)-benzylideneamino]-1,2,3,6-tetrahydropyridin-1-ium-4-carboxamide | 2 - 1-benzyl-N-[(Z)-benzylideneamino]-1,2,3,6-tetrahydropyridin-1-ium-4-carboxamide
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