2-[4-[(2-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]acetamide
Formula:C22H26N4OCl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[4-[(2-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]acetamide is a drug-like molecule.
| MolName | 2-[4-[(2-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]acetamide |
| MolecularFormula | C22H26N4OCl2 |
| Smiles | O=C(C[NH+]1CC[NH+](Cc(cccc2)c2Cl)CC1)N/N=C\C(\Cl)=C\c1ccccc1 |
| InChI | InChI=1S/C22H24Cl2N4O/c23-20(14-18-6-2-1-3-7-18)15-25-26-22(29)17-28-12-10-27(11-13-28)16-19-8-4-5-9-21(19)24/h1-9,14-15H,10-13,16-17H2,(H,26,29)/p+2 |
| InChIK | CRMDNXFHIRTPIG-UHFFFAOYSA-P |
| TotalMolweight | 433.381 |
| Molweight | 433.381 |
| MonoisotopicMass | 432.148365 |
| CLogP | -0.5857 |
| CLogS | -4.285 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 360.28 |
| Relative PSA | 0.1976 |
| PolarSurfaceArea | 50.34 |
| Druglikeness | 4.3538 |
| 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 | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| 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)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]acetamide | 2 - 2-[4-[(2-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]acetamide
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