(E)-3-(4-chloro-3-nitrophenyl)-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide
Formula:C21H22N3O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-chloro-3-nitrophenyl)-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(4-chloro-3-nitrophenyl)-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide |
| MolecularFormula | C21H22N3O3Cl |
| Smiles | [O-][N+](c(cc(/C=C/C(Nc1ccc(CN2CCCCC2)cc1)=O)cc1)c1Cl)=O |
| InChI | InChI=1S/C21H22ClN3O3/c22-19-10-6-16(14-20(19)25(27)28)7-11-21(26)23-18-8-4-17(5-9-18)15-24-12-2-1-3-13-24/h4-11,14H,1-3,12-13,15H2,(H,23,26) |
| InChIK | HFODKHCSUNENMT-UHFFFAOYSA-N |
| TotalMolweight | 399.877 |
| Molweight | 399.877 |
| MonoisotopicMass | 399.134969 |
| CLogP | 2.6501 |
| CLogS | -5.164 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 307.18 |
| Relative PSA | 0.19034 |
| PolarSurfaceArea | 78.16 |
| Druglikeness | -4.3391 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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