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A Novel (E)-2-(1-(3-aminophenyl)ethylidene)hydrazinecarboxamide  1  was synthesized by traditional method and converted to (E)-2-(2-aminobenzylidene)hydrazinecarboxamide  2  by single step in DMSO at room temperature. Synthesized compound  1  was analysed by spectroscopy (NMR and LC–MS) techniques and molecule  2  was characterized using single crystal X-ray diffraction and spectroscopy (NMR and GC–MS) techniques. These analytical technique results revealed that, C-demethylation and 1, 2 amino shift in phenyl ring of compound  1  gives molecule  2 . DNA binding studies of compounds  1  and  2  was carried out by electronic absorption spectroscopy. This result revealed that, compounds  1  and  2  showed hyperchromism with bathochromic shift. Anticancer activity of compounds  1  and  2  is carried out by molecular docking with five receptors.Computer aided virtual screening demonstrated that the synthesized molecules possess ideal drug likeliness, pharmacokinetics features, toxicity profile for structure based drug discovery. The molecular docking studies revealed that the synthesized molecules are significant binding with the five selected cancer receptors with minimum binding energy (kcal/mol), number of hydrogen bonds, weak interaction, docking score and cluster RMS. The docking studies also suggested that the molecules showed interactions with DNA and the theoretical values of the binding are comparable with that of the experimental values. Hirshfeld surface analysis was used to analyze and quantify the intermolecular interactions in the crystal structure of compound  2 .

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C-demethylation and 1, 2-amino shift in (E)-2-(1-(3-aminophenyl) ethylidene)hydrazinecarboxamide to (E)-2-(2-aminobenzylidene)hydrazinecarboxamide and their applications