methyl 4-[2-[4-[bis(azanyl)methylideneamino]phenyl]ethyl-(3-carbamimidoylphenyl)amino]butanoate

Systemtic Name: methyl 4-[2-[4-[bis(azanyl)methylideneamino]phenyl]ethyl-(3-carbamimidoylphenyl)amino]butanoate Openeye Name: methyl 4-[3-carbamimidoyl-N-[2-(4-guanidinophenyl)ethyl]anilino]butanoate CAS Name: 4-[3-carbamimidoyl-N-[2-[4-(diaminomethylideneamino)phenyl]ethyl]anilino]butanoic acid methyl ester IUPAC Name: methyl 4-[3-carbamimidoyl-N-[2-[4-(diaminomethylideneamino)phenyl]ethyl]anilino]butanoate Traditional Name: 4-[3-amidino-N-[2-(4-guanidinophenyl)ethyl]anilino]butyric acid methyl ester Formula: C21H28N6O2 MolecularWeight: 396.48602

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCN(CCC1=CC=C(C=C1)N=C(N)N)C2=CC=CC(=C2)C(=N)N

Isomeric SMILES

COC(=O)CCCN(CCC1=CC=C(C=C1)N=C(N)N)C2=CC=CC(=C2)C(=N)N

InChI

InChI=1S/C21H28N6O2/c1-29-19(28)6-3-12-27(18-5-2-4-16(14-18)20(22)23)13-11-15-7-9-17(10-8-15)26-21(24)25/h2,4-5,7-10,14H,3,6,11-13H2,1H3,(H3,22,23)(H4,24,25,26)