N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-piperidin-1-ium-1-ylpropanamide
Formula:C16H22N3O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-piperidin-1-ium-1-ylpropanamide is a drug-like molecule.
| MolName | N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-piperidin-1-ium-1-ylpropanamide |
| MolecularFormula | C16H22N3O3 |
| Smiles | O=C(CC[NH+]1CCCCC1)N/N=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C16H21N3O3/c20-16(6-9-19-7-2-1-3-8-19)18-17-11-13-4-5-14-15(10-13)22-12-21-14/h4-5,10-11H,1-3,6-9,12H2,(H,18,20)/p+1 |
| InChIK | LPOIXOYXIFXPKE-UHFFFAOYSA-O |
| TotalMolweight | 304.369 |
| Molweight | 304.369 |
| MonoisotopicMass | 304.166117 |
| CLogP | 0.6404 |
| CLogS | -3.611 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 254.65 |
| Relative PSA | 0.28902 |
| PolarSurfaceArea | 64.36 |
| Druglikeness | 0.97475 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 11 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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