3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]propanamide
Formula:C21H25N5O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]propanamide is a drug-like molecule.
| MolName | 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]propanamide |
| MolecularFormula | C21H25N5O3 |
| Smiles | O=C(CCN1CCN(Cc(cc2)cc3c2OCO3)CC1)N/N=C\c1cnccc1 |
| InChI | InChI=1S/C21H25N5O3/c27-21(24-23-14-18-2-1-6-22-13-18)5-7-25-8-10-26(11-9-25)15-17-3-4-19-20(12-17)29-16-28-19/h1-4,6,12-14H,5,7-11,15-16H2,(H,24,27) |
| InChIK | ANHQZIPQJWJQBE-UHFFFAOYSA-N |
| TotalMolweight | 395.462 |
| Molweight | 395.462 |
| MonoisotopicMass | 395.19574 |
| CLogP | 2.1127 |
| CLogS | -2.752 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 309.43 |
| Relative PSA | 0.23941 |
| PolarSurfaceArea | 79.29 |
| Druglikeness | 10.313 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.68966 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 12 |
| Symmetricatoms | 2 |
| Amines | 2 |
| AlkylAmines | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 2 |
| StereoCon |
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1 - 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]propanamide | 2 - 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]propanamide
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