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4-methoxy-N-(2-methyl-5-nitrophenyl) benzamide (4MNMNPB) was synthesized by benzoylation method. 4MNMNPB is grown slowly evaporation technique DMSO as solvent and grown at ambient temperature. The molecular geometry of the 4MNMNPB molecule was optimized using DFT with the B3LYP/6-311++G (d, p) basis group and theoretical assessments were provided. The optical transmittance was measured within the 350–1000 nm regions and was found to be in good agreement with optical applications. The structural identification was performed by single crystal XRD, 1H-NMR and 13C-NMR spectra investigations. TGA/DTA was used to confirm the crystal's thermal stability. Kurtz-Perry powder approach has applied to determine the relative SHG efficiency. [ABSTRACT FROM AUTHOR]