2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]acetamide
Formula:C20H24N5O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]acetamide |
| MolecularFormula | C20H24N5O3Cl |
| Smiles | [O-][N+](c(cc(/C=N\NC(C[NH+]1CC[NH+](Cc2ccccc2)CC1)=O)cc1)c1Cl)=O |
| InChI | InChI=1S/C20H22ClN5O3/c21-18-7-6-17(12-19(18)26(28)29)13-22-23-20(27)15-25-10-8-24(9-11-25)14-16-4-2-1-3-5-16/h1-7,12-13H,8-11,14-15H2,(H,23,27)/p+2 |
| InChIK | PVEYWBXPNLAZAN-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 | 4 |
| Amines | 2 |
| AlkylAmines | 2 |
| BasicNitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]acetamide | 2 - 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]acetamide
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