2-[4-[(2-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
Formula:C20H24N5O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[4-[(2-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-[4-[(2-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide |
| MolecularFormula | C20H24N5O3Cl |
| Smiles | [O-][N+](c1cccc(/C=N\NC(C[NH+]2CC[NH+](Cc(cccc3)c3Cl)CC2)=O)c1)=O |
| InChI | InChI=1S/C20H22ClN5O3/c21-19-7-2-1-5-17(19)14-24-8-10-25(11-9-24)15-20(27)23-22-13-16-4-3-6-18(12-16)26(28)29/h1-7,12-13H,8-11,14-15H2,(H,23,27)/p+2 |
| InChIK | GLPYVDSVHLCNSM-UHFFFAOYSA-P |
| TotalMolweight | 417.896 |
| Molweight | 417.896 |
| MonoisotopicMass | 417.156767 |
| CLogP | 0.6424 |
| CLogS | -3.762 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 343.82 |
| Relative PSA | 0.29553 |
| PolarSurfaceArea | 96.16 |
| Druglikeness | -0.73119 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65517 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amines | 2 |
| AlkylAmines | 2 |
| BasicNitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[4-[(2-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide | 2 - 2-[4-[(2-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
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