2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
Formula:C20H25N5O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide |
| MolecularFormula | C20H25N5O3 |
| Smiles | [O-][N+](c1cc(/C=N\NC(C[NH+]2CC[NH+](Cc3ccccc3)CC2)=O)ccc1)=O |
| InChI | InChI=1S/C20H23N5O3/c26-20(22-21-14-18-7-4-8-19(13-18)25(27)28)16-24-11-9-23(10-12-24)15-17-5-2-1-3-6-17/h1-8,13-14H,9-12,15-16H2,(H,22,26)/p+2 |
| InChIK | JFRJGYFIKJHRGU-UHFFFAOYSA-P |
| TotalMolweight | 383.45 |
| Molweight | 383.45 |
| MonoisotopicMass | 383.19574 |
| CLogP | 0.0364 |
| CLogS | -3.026 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 328.4 |
| Relative PSA | 0.30941 |
| PolarSurfaceArea | 96.16 |
| Druglikeness | -0.75305 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.67857 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| 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)-(3-nitrophenyl)methylideneamino]acetamide | 2 - 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
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