2-[4-[(2-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide
Formula:C23H31N4OCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[4-[(2-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-[4-[(2-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide |
| MolecularFormula | C23H31N4OCl |
| Smiles | CC(C)c1ccc(/C=N\NC(C[NH+]2CC[NH+](Cc(cccc3)c3Cl)CC2)=O)cc1 |
| InChI | InChI=1S/C23H29ClN4O/c1-18(2)20-9-7-19(8-10-20)15-25-26-23(29)17-28-13-11-27(12-14-28)16-21-5-3-4-6-22(21)24/h3-10,15,18H,11-14,16-17H2,1-2H3,(H,26,29)/p+2 |
| InChIK | BGEDTDJORCKTPZ-UHFFFAOYSA-P |
| TotalMolweight | 414.979 |
| Molweight | 414.979 |
| MonoisotopicMass | 414.218638 |
| CLogP | 0.1214 |
| CLogS | -4.173 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 357.17 |
| Relative PSA | 0.19932 |
| PolarSurfaceArea | 50.34 |
| Druglikeness | 3.7327 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.68966 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 5 |
| Amines | 2 |
| AlkylAmines | 2 |
| BasicNitrogens | 2 |
| StereoCon |
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1 - 2-[4-[(2-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide | 2 - 2-[4-[(2-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide
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