1-(2-hydroxy-3-phenylmethoxypropyl)-N-[(Z)-(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide
Formula:C23H28N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-(2-hydroxy-3-phenylmethoxypropyl)-N-[(Z)-(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide is a drug-like molecule.
| MolName | 1-(2-hydroxy-3-phenylmethoxypropyl)-N-[(Z)-(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide |
| MolecularFormula | C23H28N4O5 |
| Smiles | [O-][N+](c1ccc(/C=N\NC(C2CCN(CC(COCc3ccccc3)O)CC2)=O)cc1)=O |
| InChI | InChI=1S/C23H28N4O5/c28-22(17-32-16-19-4-2-1-3-5-19)15-26-12-10-20(11-13-26)23(29)25-24-14-18-6-8-21(9-7-18)27(30)31/h1-9,14,20,22,28H,10-13,15-17H2,(H,25,29)/t22-/m0/s1 |
| InChIK | BKUFLSGDQZEVAA-QFIPXVFZSA-N |
| TotalMolweight | 440.498 |
| Molweight | 440.498 |
| MonoisotopicMass | 440.205971 |
| CLogP | 0.9574 |
| CLogS | -4.065 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 345.13 |
| Relative PSA | 0.2697 |
| PolarSurfaceArea | 119.98 |
| Druglikeness | 3.5824 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.71875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 10 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 13 |
| Symmetricatoms | 6 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - 1-(2-hydroxy-3-phenylmethoxypropyl)-N-[(Z)-(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide | 2 - 1-(2-hydroxy-3-phenylmethoxypropyl)-N-[(Z)-(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide
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