(E)-N-[1-(4-benzylpiperazin-1-yl)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
Formula:C22H24N3OCl3
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(E)-N-[1-(4-benzylpiperazin-1-yl)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[1-(4-benzylpiperazin-1-yl)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide |
| MolecularFormula | C22H24N3OCl3 |
| Smiles | O=C(/C=C/c1ccccc1)NC(C(Cl)(Cl)Cl)N1CCN(Cc2ccccc2)CC1 |
| InChI | InChI=1S/C22H24Cl3N3O/c23-22(24,25)21(26-20(29)12-11-18-7-3-1-4-8-18)28-15-13-27(14-16-28)17-19-9-5-2-6-10-19/h1-12,21H,13-17H2,(H,26,29)/t21-/m0/s1 |
| InChIK | WIENXMLAIPAFIU-NRFANRHFSA-N |
| TotalMolweight | 452.812 |
| Molweight | 452.812 |
| MonoisotopicMass | 451.098493 |
| CLogP | 4.2874 |
| CLogS | -3.828 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 333.8 |
| Relative PSA | 0.094667 |
| PolarSurfaceArea | 35.58 |
| Druglikeness | 4.9495 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | methanediamine |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 8 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 2 |
| StereoCon | racemate |
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1 - (E)-N-[1-(4-benzylpiperazin-1-yl)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide | 2 - (E)-N-[1-(4-benzylpiperazin-1-yl)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
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