N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-[(2S)-2-pyridin-3-ylpiperidin-1-yl]propanamide
Formula:C21H24N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-[(2S)-2-pyridin-3-ylpiperidin-1-yl]propanamide is a drug-like molecule.
| MolName | N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-[(2S)-2-pyridin-3-ylpiperidin-1-yl]propanamide |
| MolecularFormula | C21H24N4O3 |
| Smiles | O=C(CCN(CCCC1)[C@@H]1c1cnccc1)N/N=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C21H24N4O3/c26-21(24-23-13-16-6-7-19-20(12-16)28-15-27-19)8-11-25-10-2-1-5-18(25)17-4-3-9-22-14-17/h3-4,6-7,9,12-14,18H,1-2,5,8,10-11,15H2,(H,24,26)/t18-/m0/s1 |
| InChIK | LIKLIPIIWAWWLK-SFHVURJKSA-N |
| TotalMolweight | 380.447 |
| Molweight | 380.447 |
| MonoisotopicMass | 380.184841 |
| CLogP | 3.2654 |
| CLogS | -3.91 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 297.87 |
| Relative PSA | 0.23678 |
| PolarSurfaceArea | 76.05 |
| Druglikeness | 3.9741 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
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1 - N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-[(2S)-2-pyridin-3-ylpiperidin-1-yl]propanamide | 2 - N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-[(2S)-2-pyridin-3-ylpiperidin-1-yl]propanamide
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