N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-N-phenylbutanediamide
Formula:C18H17N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-N-phenylbutanediamide is a drug-like molecule.
| MolName | N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-N-phenylbutanediamide |
| MolecularFormula | C18H17N3O4 |
| Smiles | O=C(CCC(N/N=C\c(cc1)cc2c1OCO2)=O)Nc1ccccc1 |
| InChI | InChI=1S/C18H17N3O4/c22-17(20-14-4-2-1-3-5-14)8-9-18(23)21-19-11-13-6-7-15-16(10-13)25-12-24-15/h1-7,10-11H,8-9,12H2,(H,20,22)(H,21,23) |
| InChIK | SQFUBVKQQKKJFV-UHFFFAOYSA-N |
| TotalMolweight | 339.35 |
| Molweight | 339.35 |
| MonoisotopicMass | 339.121907 |
| CLogP | 3.1641 |
| CLogS | -4.776 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 263.98 |
| Relative PSA | 0.30499 |
| PolarSurfaceArea | 89.02 |
| Druglikeness | 3.4824 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.68 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-N-phenylbutanediamide | 2 - N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-N-phenylbutanediamide
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