(2R)-3-cyclohexyl-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-pyrrol-1-ylpropanamide
Formula:C20H24N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2R)-3-cyclohexyl-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-pyrrol-1-ylpropanamide is a drug-like molecule.
| MolName | (2R)-3-cyclohexyl-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-pyrrol-1-ylpropanamide |
| MolecularFormula | C20H24N4O3 |
| Smiles | [O-][N+](c1ccc(/C=N\NC([C@@H](CC2CCCCC2)n2cccc2)=O)cc1)=O |
| InChI | InChI=1S/C20H24N4O3/c25-20(22-21-15-17-8-10-18(11-9-17)24(26)27)19(23-12-4-5-13-23)14-16-6-2-1-3-7-16/h4-5,8-13,15-16,19H,1-3,6-7,14H2,(H,22,25)/t19-/m1/s1 |
| InChIK | ZTILCTJOWNGSAW-LJQANCHMSA-N |
| TotalMolweight | 368.436 |
| Molweight | 368.436 |
| MonoisotopicMass | 368.184841 |
| CLogP | 2.9158 |
| CLogS | -3.846 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 293.92 |
| Relative PSA | 0.24939 |
| PolarSurfaceArea | 92.21 |
| Druglikeness | -3.4851 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 9 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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1 - (2R)-3-cyclohexyl-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-pyrrol-1-ylpropanamide | 2 - (2R)-3-cyclohexyl-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-pyrrol-1-ylpropanamide
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