6-[(N'-cyanocarbamimidoyl)-pyridin-4-yl-amino]hexyl 4-chloranylbenzoate

Systemtic Name: 6-[(N'-cyanocarbamimidoyl)-pyridin-4-yl-amino]hexyl 4-chloranylbenzoate Openeye Name: 6-[(N'-cyanocarbamimidoyl)-(4-pyridyl)amino]hexyl 4-chlorobenzoate CAS Name: 4-chlorobenzoic acid 6-[[amino(cyanoimino)methyl]-pyridin-4-ylamino]hexyl ester IUPAC Name: 6-[(N'-cyanocarbamimidoyl)-pyridin-4-ylamino]hexyl 4-chlorobenzoate Traditional Name: 4-chlorobenzoic acid 6-[(N'-cyanoamidino)-(4-pyridyl)amino]hexyl ester Formula: C20H22ClN5O2 MolecularWeight: 399.87398

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)OCCCCCCN(C2=CC=NC=C2)C(=NC#N)N)Cl

Isomeric SMILES

C1=CC(=CC=C1C(=O)OCCCCCCN(C2=CC=NC=C2)C(=NC#N)N)Cl

InChI

InChI=1S/C20H22ClN5O2/c21-17-7-5-16(6-8-17)19(27)28-14-4-2-1-3-13-26(20(23)25-15-22)18-9-11-24-12-10-18/h5-12H,1-4,13-14H2,(H2,23,25)