methyl 4-[[2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]carbamoyl]benzoate

Systemtic Name: methyl 4-[[2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]carbamoyl]benzoate Openeye Name: methyl 4-[[2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]carbamoyl]benzoate CAS Name: 4-[[[2-(1-azepanyl)-2-(1-methyl-2-pyrrolyl)ethyl]amino]-oxomethyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]carbamoyl]benzoate Traditional Name: 4-[[2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]carbamoyl]benzoic acid methyl ester Formula: C22H29N3O3 MolecularWeight: 383.48396

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=CC=C1C(CNC(=O)C2=CC=C(C=C2)C(=O)OC)N3CCCCCC3

Isomeric SMILES

CN1C=CC=C1C(CNC(=O)C2=CC=C(C=C2)C(=O)OC)N3CCCCCC3

InChI

InChI=1S/C22H29N3O3/c1-24-13-7-8-19(24)20(25-14-5-3-4-6-15-25)16-23-21(26)17-9-11-18(12-10-17)22(27)28-2/h7-13,20H,3-6,14-16H2,1-2H3,(H,23,26)