1-(azepan-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
Formula:C21H31N3O
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-(azepan-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone is a drug-like molecule.
| MolName | 1-(azepan-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone |
| MolecularFormula | C21H31N3O |
| Smiles | O=C(CN1CCN(C/C=C/c2ccccc2)CC1)N1CCCCCC1 |
| InChI | InChI=1S/C21H31N3O/c25-21(24-13-6-1-2-7-14-24)19-23-17-15-22(16-18-23)12-8-11-20-9-4-3-5-10-20/h3-5,8-11H,1-2,6-7,12-19H2 |
| InChIK | VGECOOPGXIGTBH-UHFFFAOYSA-N |
| TotalMolweight | 341.497 |
| Molweight | 341.497 |
| MonoisotopicMass | 341.246712 |
| CLogP | 2.9473 |
| CLogS | -1.847 |
| H Acceptors | 4 |
| TotalSurfaceArea | 286.53 |
| Relative PSA | 0.082679 |
| PolarSurfaceArea | 26.79 |
| Druglikeness | 2.8915 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 14 |
| Symmetricatoms | 7 |
| Amides | 1 |
| Amines | 2 |
| AlkylAmines | 2 |
| BasicNitrogens | 2 |
| StereoCon |
Click to Load Molecule:
1 - 1-(azepan-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone | 2 - 1-(azepan-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off