N-[(Z)-(3-bromophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
Formula:C20H21N4O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(3-bromophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(3-bromophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide |
| MolecularFormula | C20H21N4O3Br |
| Smiles | [O-][N+](c1ccc(CN(CC2)CCC2C(N/N=C\c2cccc(Br)c2)=O)cc1)=O |
| InChI | InChI=1S/C20H21BrN4O3/c21-18-3-1-2-16(12-18)13-22-23-20(26)17-8-10-24(11-9-17)14-15-4-6-19(7-5-15)25(27)28/h1-7,12-13,17H,8-11,14H2,(H,23,26) |
| InChIK | WAZBOVALSXYZSR-UHFFFAOYSA-N |
| TotalMolweight | 445.316 |
| Molweight | 445.316 |
| MonoisotopicMass | 444.079702 |
| CLogP | 2.3425 |
| CLogS | -5.107 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 307.39 |
| Relative PSA | 0.22766 |
| PolarSurfaceArea | 90.52 |
| Druglikeness | 2.3675 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.67857 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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