1-[(4-nitrophenyl)methyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide
Formula:C20H21N5O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(4-nitrophenyl)methyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide is a drug-like molecule.
| MolName | 1-[(4-nitrophenyl)methyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide |
| MolecularFormula | C20H21N5O5 |
| Smiles | [O-][N+](c1ccc(CN(CC2)CCC2C(N/N=C\c(cc2)ccc2[N+]([O-])=O)=O)cc1)=O |
| InChI | InChI=1S/C20H21N5O5/c26-20(22-21-13-15-1-5-18(6-2-15)24(27)28)17-9-11-23(12-10-17)14-16-3-7-19(8-4-16)25(29)30/h1-8,13,17H,9-12,14H2,(H,22,26) |
| InChIK | RUPIDPGKTCEJOG-UHFFFAOYSA-N |
| TotalMolweight | 411.417 |
| Molweight | 411.417 |
| MonoisotopicMass | 411.15427 |
| CLogP | 0.6957 |
| CLogS | -4.733 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 312.43 |
| Relative PSA | 0.32135 |
| PolarSurfaceArea | 136.34 |
| Druglikeness | 4.1575 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.7 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 6 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 1-[(4-nitrophenyl)methyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide | 2 - 1-[(4-nitrophenyl)methyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide
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