(E)-3-(3-nitrophenyl)-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide
Formula:C21H23N3O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(3-nitrophenyl)-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(3-nitrophenyl)-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide |
| MolecularFormula | C21H23N3O3 |
| Smiles | [O-][N+](c1cc(/C=C/C(Nc2ccc(CN3CCCCC3)cc2)=O)ccc1)=O |
| InChI | InChI=1S/C21H23N3O3/c25-21(12-9-17-5-4-6-20(15-17)24(26)27)22-19-10-7-18(8-11-19)16-23-13-2-1-3-14-23/h4-12,15H,1-3,13-14,16H2,(H,22,25) |
| InChIK | IVVWQRWRPRYYEM-UHFFFAOYSA-N |
| TotalMolweight | 365.432 |
| Molweight | 365.432 |
| MonoisotopicMass | 365.173942 |
| CLogP | 2.0441 |
| CLogS | -4.428 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 291.76 |
| Relative PSA | 0.2004 |
| PolarSurfaceArea | 78.16 |
| Druglikeness | -4.3794 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| 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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