(3E)-3-amino-N-cyclohexyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]iminopropanamide
Formula:C21H31N5O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3E)-3-amino-N-cyclohexyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]iminopropanamide is a drug-like molecule.
| MolName | (3E)-3-amino-N-cyclohexyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]iminopropanamide |
| MolecularFormula | C21H31N5O3 |
| Smiles | N/C(/CC(NC1CCCCC1)=O)=N/OCC(N(CC1)CCN1c1ccccc1)=O |
| InChI | InChI=1S/C21H31N5O3/c22-19(15-20(27)23-17-7-3-1-4-8-17)24-29-16-21(28)26-13-11-25(12-14-26)18-9-5-2-6-10-18/h2,5-6,9-10,17H,1,3-4,7-8,11-16H2,(H2,22,24)(H,23,27) |
| InChIK | JMGBYLIJTIRREX-UHFFFAOYSA-N |
| TotalMolweight | 401.509 |
| Molweight | 401.509 |
| MonoisotopicMass | 401.24269 |
| CLogP | 1.7391 |
| CLogS | -3.044 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 319.17 |
| Relative PSA | 0.2551 |
| PolarSurfaceArea | 100.26 |
| Druglikeness | 3.5683 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68966 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 13 |
| Symmetricatoms | 6 |
| Amides | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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1 - (3E)-3-amino-N-cyclohexyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]iminopropanamide | 2 - (3E)-3-amino-N-cyclohexyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]iminopropanamide
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