[2-[3-[3-(azepan-2-ylmethyl)phenoxy]propylamino]-2-oxidanylidene-ethyl] 3,4-bis(chloranyl)benzoate

Systemtic Name: [2-[3-[3-(azepan-2-ylmethyl)phenoxy]propylamino]-2-oxidanylidene-ethyl] 3,4-bis(chloranyl)benzoate Openeye Name: [2-[3-[3-(azepan-2-ylmethyl)phenoxy]propylamino]-2-oxo-ethyl] 3,4-dichlorobenzoate CAS Name: 3,4-dichlorobenzoic acid [2-[3-[3-(2-azepanylmethyl)phenoxy]propylamino]-2-oxoethyl] ester IUPAC Name: [2-[3-[3-(azepan-2-ylmethyl)phenoxy]propylamino]-2-oxoethyl] 3,4-dichlorobenzoate Traditional Name: 3,4-dichlorobenzoic acid [2-[3-[3-(azepan-2-ylmethyl)phenoxy]propylamino]-2-keto-ethyl] ester Formula: C25H30Cl2N2O4 MolecularWeight: 493.4227

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(NCC1)CC2=CC(=CC=C2)OCCCNC(=O)COC(=O)C3=CC(=C(C=C3)Cl)Cl

Isomeric SMILES

C1CCC(NCC1)CC2=CC(=CC=C2)OCCCNC(=O)COC(=O)C3=CC(=C(C=C3)Cl)Cl

InChI

InChI=1S/C25H30Cl2N2O4/c26-22-10-9-19(16-23(22)27)25(31)33-17-24(30)29-12-5-13-32-21-8-4-6-18(15-21)14-20-7-2-1-3-11-28-20/h4,6,8-10,15-16,20,28H,1-3,5,7,11-14,17H2,(H,29,30)