N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-N-(4-chlorophenyl)butanediamide
Formula:C18H16N3O4Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-N-(4-chlorophenyl)butanediamide is a drug-like molecule.
| MolName | N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-N-(4-chlorophenyl)butanediamide |
| MolecularFormula | C18H16N3O4Cl |
| Smiles | O=C(CCC(N/N=C\c(cc1)cc2c1OCO2)=O)Nc(cc1)ccc1Cl |
| InChI | InChI=1S/C18H16ClN3O4/c19-13-2-4-14(5-3-13)21-17(23)7-8-18(24)22-20-10-12-1-6-15-16(9-12)26-11-25-15/h1-6,9-10H,7-8,11H2,(H,21,23)(H,22,24) |
| InChIK | BUPXROOGDVLTFC-UHFFFAOYSA-N |
| TotalMolweight | 373.795 |
| Molweight | 373.795 |
| MonoisotopicMass | 373.082934 |
| CLogP | 3.7701 |
| CLogS | -5.512 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 279.4 |
| Relative PSA | 0.28815 |
| PolarSurfaceArea | 89.02 |
| Druglikeness | 3.5279 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | 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 | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-N-(4-chlorophenyl)butanediamide | 2 - N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-N-(4-chlorophenyl)butanediamide
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