[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl] 4-[bis(azanyl)methylideneamino]benzoate

Systemtic Name: [4-(3-imidazol-1-ylpropylcarbamoyl)phenyl] 4-[bis(azanyl)methylideneamino]benzoate Openeye Name: [4-(3-imidazol-1-ylpropylcarbamoyl)phenyl] 4-guanidinobenzoate CAS Name: 4-(diaminomethylideneamino)benzoic acid [4-[[3-(1-imidazolyl)propylamino]-oxomethyl]phenyl] ester IUPAC Name: [4-(3-imidazol-1-ylpropylcarbamoyl)phenyl] 4-(diaminomethylideneamino)benzoate Traditional Name: 4-guanidinobenzoic acid [4-(3-imidazol-1-ylpropylcarbamoyl)phenyl] ester Formula: C21H22N6O3 MolecularWeight: 406.43778

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)OC2=CC=C(C=C2)C(=O)NCCCN3C=CN=C3)N=C(N)N

Isomeric SMILES

C1=CC(=CC=C1C(=O)OC2=CC=C(C=C2)C(=O)NCCCN3C=CN=C3)N=C(N)N

InChI

InChI=1S/C21H22N6O3/c22-21(23)26-17-6-2-16(3-7-17)20(29)30-18-8-4-15(5-9-18)19(28)25-10-1-12-27-13-11-24-14-27/h2-9,11,13-14H,1,10,12H2,(H,25,28)(H4,22,23,26)