| Summary: | In this work, we used microwave irradiation conditions to synthesize <i>β</i>-enaminonitrile (<b>4</b>), which was affirmed using single crystal X-ray diffraction and the different spectral data. Two tumor cell lines, MCF-7 and MCF-7/ADR, as well as two normal cell lines, HFL-1 and WI-38, were used to assess the anticancer activity of compound <b>4</b>. The studied molecule exhibited potent efficacy against the MCF-7 and MCF-7/ADR cell lines compared with the reference drugs. Furthermore, target compound <b>4</b> had feeble activity against HFL-1 and WI-38. The chemical reactivity was discussed using DFT and QTAIM analysis to study the intrinsic electronic properties of compound <b>4</b>. A molecular docking study was also conducted to examine their binding affinity to the EGFR. Compound <b>4</b> revealed a stable binding mode at the enzyme active pocket more than the reference inhibitor. The docking analysis was performed for molecule (<b>4</b>).
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