N-[(Z)-furan-2-ylmethylideneamino]-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
Formula:C18H20N4O4
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-furan-2-ylmethylideneamino]-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-furan-2-ylmethylideneamino]-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide |
| MolecularFormula | C18H20N4O4 |
| Smiles | [O-][N+](c1ccc(CN(CC2)CCC2C(N/N=C\c2ccco2)=O)cc1)=O |
| InChI | InChI=1S/C18H20N4O4/c23-18(20-19-12-17-2-1-11-26-17)15-7-9-21(10-8-15)13-14-3-5-16(6-4-14)22(24)25/h1-6,11-12,15H,7-10,13H2,(H,20,23) |
| InChIK | DTDKDLPJQILGFY-UHFFFAOYSA-N |
| TotalMolweight | 356.381 |
| Molweight | 356.381 |
| MonoisotopicMass | 356.148456 |
| CLogP | 0.806 |
| CLogS | -3.955 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 278.45 |
| Relative PSA | 0.30199 |
| PolarSurfaceArea | 103.66 |
| Druglikeness | 3.9332 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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