methyl 4-[[4-(4-carbamimidoylphenyl)piperazin-1-yl]carbonyl-(phenylmethyl)amino]cyclohexane-1-carboxylate

Systemtic Name: methyl 4-[[4-(4-carbamimidoylphenyl)piperazin-1-yl]carbonyl-(phenylmethyl)amino]cyclohexane-1-carboxylate Openeye Name: methyl 4-[benzyl-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]amino]cyclohexanecarboxylate CAS Name: 4-[[[4-(4-carbamimidoylphenyl)-1-piperazinyl]-oxomethyl]-(phenylmethyl)amino]-1-cyclohexanecarboxylic acid methyl ester IUPAC Name: methyl 4-[benzyl-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylate Traditional Name: 4-[[4-(4-amidinophenyl)piperazine-1-carbonyl]-benzyl-amino]cyclohexanecarboxylic acid methyl ester Formula: C27H35N5O3 MolecularWeight: 477.5985

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CCC(CC1)N(CC2=CC=CC=C2)C(=O)N3CCN(CC3)C4=CC=C(C=C4)C(=N)N

Isomeric SMILES

COC(=O)C1CCC(CC1)N(CC2=CC=CC=C2)C(=O)N3CCN(CC3)C4=CC=C(C=C4)C(=N)N

InChI

InChI=1S/C27H35N5O3/c1-35-26(33)22-9-13-24(14-10-22)32(19-20-5-3-2-4-6-20)27(34)31-17-15-30(16-18-31)23-11-7-21(8-12-23)25(28)29/h2-8,11-12,22,24H,9-10,13-19H2,1H3,(H3,28,29)