1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]piperidin-1-ium-4-carboxamide
Formula:C24H24N3OClF
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]piperidin-1-ium-4-carboxamide is a drug-like molecule.
| MolName | 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]piperidin-1-ium-4-carboxamide |
| MolecularFormula | C24H24N3OClF |
| Smiles | O=C(C1CC[NH+](Cc(ccc(F)c2)c2Cl)CC1)N/N=C\c1cccc2ccccc12 |
| InChI | InChI=1S/C24H23ClFN3O/c25-23-14-21(26)9-8-20(23)16-29-12-10-18(11-13-29)24(30)28-27-15-19-6-3-5-17-4-1-2-7-22(17)19/h1-9,14-15,18H,10-13,16H2,(H,28,30)/p+1 |
| InChIK | NFAYPQNRRWOUBP-UHFFFAOYSA-O |
| TotalMolweight | 424.926 |
| Molweight | 424.926 |
| MonoisotopicMass | 424.159192 |
| CLogP | 3.2569 |
| CLogS | -6.469 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 335.5 |
| Relative PSA | 0.15976 |
| PolarSurfaceArea | 45.9 |
| Druglikeness | 3.6583 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]piperidin-1-ium-4-carboxamide | 2 - 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]piperidin-1-ium-4-carboxamide
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