2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
Formula:C22H24N5O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide is a drug-like molecule.
| MolName | 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide |
| MolecularFormula | C22H24N5O3Cl |
| Smiles | [O-][N+](c1c(/C=C/C=N\NC(CN2CCN(Cc(cc3)ccc3Cl)CC2)=O)cccc1)=O |
| InChI | InChI=1S/C22H24ClN5O3/c23-20-9-7-18(8-10-20)16-26-12-14-27(15-13-26)17-22(29)25-24-11-3-5-19-4-1-2-6-21(19)28(30)31/h1-11H,12-17H2,(H,25,29) |
| InChIK | IWCIPPBCJASGPQ-UHFFFAOYSA-N |
| TotalMolweight | 441.918 |
| Molweight | 441.918 |
| MonoisotopicMass | 441.156767 |
| CLogP | 0.3975 |
| CLogS | -4.054 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 342.24 |
| Relative PSA | 0.21485 |
| PolarSurfaceArea | 93.76 |
| Druglikeness | 4.1204 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.67742 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| 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-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide | 2 - 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
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