ethyl 2,6-dimethoxy-4-(1-pyridin-2-yl-1,4-diazepan-5-yl)benzoate

Systemtic Name: ethyl 2,6-dimethoxy-4-(1-pyridin-2-yl-1,4-diazepan-5-yl)benzoate Openeye Name: ethyl 2,6-dimethoxy-4-[1-(2-pyridyl)-1,4-diazepan-5-yl]benzoate CAS Name: 2,6-dimethoxy-4-[1-(2-pyridinyl)-1,4-diazepan-5-yl]benzoic acid ethyl ester IUPAC Name: ethyl 2,6-dimethoxy-4-(1-pyridin-2-yl-1,4-diazepan-5-yl)benzoate Traditional Name: 2,6-dimethoxy-4-[1-(2-pyridyl)-1,4-diazepan-5-yl]benzoic acid ethyl ester Formula: C21H27N3O4 MolecularWeight: 385.45678

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C=C(C=C1OC)C2CCN(CCN2)C3=CC=CC=N3)OC

Isomeric SMILES

CCOC(=O)C1=C(C=C(C=C1OC)C2CCN(CCN2)C3=CC=CC=N3)OC

InChI

InChI=1S/C21H27N3O4/c1-4-28-21(25)20-17(26-2)13-15(14-18(20)27-3)16-8-11-24(12-10-22-16)19-7-5-6-9-23-19/h5-7,9,13-14,16,22H,4,8,10-12H2,1-3H3