methyl 2-[(4-carbamimidoylphenyl)amino]-4-[4-chloranyl-2-(2-phenylethynyl)phenoxy]butanoate

Systemtic Name: methyl 2-[(4-carbamimidoylphenyl)amino]-4-[4-chloranyl-2-(2-phenylethynyl)phenoxy]butanoate Openeye Name: methyl 2-(4-carbamimidoylanilino)-4-[4-chloro-2-(2-phenylethynyl)phenoxy]butanoate CAS Name: 2-(4-carbamimidoylanilino)-4-[4-chloro-2-(2-phenylethynyl)phenoxy]butanoic acid methyl ester IUPAC Name: methyl 2-(4-carbamimidoylanilino)-4-[4-chloro-2-(2-phenylethynyl)phenoxy]butanoate Traditional Name: 2-(4-amidinoanilino)-4-[4-chloro-2-(2-phenylethynyl)phenoxy]butyric acid methyl ester Formula: C26H24ClN3O3 MolecularWeight: 461.94006

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCOC1=C(C=C(C=C1)Cl)C#CC2=CC=CC=C2)NC3=CC=C(C=C3)C(=N)N

Isomeric SMILES

COC(=O)C(CCOC1=C(C=C(C=C1)Cl)C#CC2=CC=CC=C2)NC3=CC=C(C=C3)C(=N)N

InChI

InChI=1S/C26H24ClN3O3/c1-32-26(31)23(30-22-12-9-19(10-13-22)25(28)29)15-16-33-24-14-11-21(27)17-20(24)8-7-18-5-3-2-4-6-18/h2-6,9-14,17,23,30H,15-16H2,1H3,(H3,28,29)