N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide
Formula:C22H27N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide is a drug-like molecule.
| MolName | N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide |
| MolecularFormula | C22H27N4O3 |
| Smiles | O=C(CC[NH+](CC1)CCN1c1ccccc1)N/N=C\c(cc1)cc2c1OCCO2 |
| InChI | InChI=1S/C22H26N4O3/c27-22(24-23-17-18-6-7-20-21(16-18)29-15-14-28-20)8-9-25-10-12-26(13-11-25)19-4-2-1-3-5-19/h1-7,16-17H,8-15H2,(H,24,27)/p+1 |
| InChIK | QHFQYJXGNYIJKV-UHFFFAOYSA-O |
| TotalMolweight | 395.481 |
| Molweight | 395.481 |
| MonoisotopicMass | 395.208316 |
| CLogP | 0.9484 |
| CLogS | -3.54 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 324.71 |
| Relative PSA | 0.2376 |
| PolarSurfaceArea | 67.6 |
| Druglikeness | -1.375 |
| 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 | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 4 |
| Amines | 2 |
| AlkylAmines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide | 2 - N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide
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