ethyl 4-[2-[[4-(azepan-1-yl)phenyl]amino]-2-oxidanylidene-ethyl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[2-[[4-(azepan-1-yl)phenyl]amino]-2-oxidanylidene-ethyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[2-[4-(azepan-1-yl)anilino]-2-oxo-ethyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[2-[4-(1-azepanyl)anilino]-2-oxoethyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[2-[4-(azepan-1-yl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[2-[4-(azepan-1-yl)anilino]-2-keto-ethyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C21H33N4O3+ MolecularWeight: 389.51172

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)CC(=O)NC2=CC=C(C=C2)N3CCCCCC3

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)CC(=O)NC2=CC=C(C=C2)N3CCCCCC3

InChI

InChI=1S/C21H32N4O3/c1-2-28-21(27)25-15-13-23(14-16-25)17-20(26)22-18-7-9-19(10-8-18)24-11-5-3-4-6-12-24/h7-10H,2-6,11-17H2,1H3,(H,22,26)/p+1