N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-piperidin-1-ium-1-ylacetamide
Formula:C21H25N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-piperidin-1-ium-1-ylacetamide is a drug-like molecule.
| MolName | N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-piperidin-1-ium-1-ylacetamide |
| MolecularFormula | C21H25N4O4 |
| Smiles | [O-][N+](c1ccc(COc2ccc(/C=N\NC(C[NH+]3CCCCC3)=O)cc2)cc1)=O |
| InChI | InChI=1S/C21H24N4O4/c26-21(15-24-12-2-1-3-13-24)23-22-14-17-6-10-20(11-7-17)29-16-18-4-8-19(9-5-18)25(27)28/h4-11,14H,1-3,12-13,15-16H2,(H,23,26)/p+1 |
| InChIK | VYYNMMPDRLEBRB-UHFFFAOYSA-O |
| TotalMolweight | 397.454 |
| Molweight | 397.454 |
| MonoisotopicMass | 397.187581 |
| CLogP | 1.8159 |
| CLogS | -4.431 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 327.82 |
| Relative PSA | 0.2868 |
| PolarSurfaceArea | 100.95 |
| Druglikeness | -4.1345 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.72414 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 6 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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