(E)-3-phenyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]prop-2-enamide
Formula:C17H21N2OCl3
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(E)-3-phenyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-phenyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]prop-2-enamide |
| MolecularFormula | C17H21N2OCl3 |
| Smiles | O=C(/C=C/c1ccccc1)NC(C(Cl)(Cl)Cl)NC1CCCCC1 |
| InChI | InChI=1S/C17H21Cl3N2O/c18-17(19,20)16(21-14-9-5-2-6-10-14)22-15(23)12-11-13-7-3-1-4-8-13/h1,3-4,7-8,11-12,14,16,21H,2,5-6,9-10H2,(H,22,23)/t16-/m0/s1 |
| InChIK | MXDFEARPGGHAJN-INIZCTEOSA-N |
| TotalMolweight | 375.726 |
| Molweight | 375.726 |
| MonoisotopicMass | 374.071944 |
| CLogP | 4.0801 |
| CLogS | -4.872 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 277.4 |
| Relative PSA | 0.12963 |
| PolarSurfaceArea | 41.13 |
| Druglikeness | -4.7303 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | methanediamine |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 6 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
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1 - (E)-3-phenyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]prop-2-enamide | 2 - (E)-3-phenyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]prop-2-enamide
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