methyl 3-[[4-(azepan-1-yl)phenyl]carbamoyl]-5-nitro-benzoate

Systemtic Name: methyl 3-[[4-(azepan-1-yl)phenyl]carbamoyl]-5-nitro-benzoate Openeye Name: methyl 3-[[4-(azepan-1-yl)phenyl]carbamoyl]-5-nitro-benzoate CAS Name: 3-[[4-(1-azepanyl)anilino]-oxomethyl]-5-nitrobenzoic acid methyl ester IUPAC Name: methyl 3-[[4-(azepan-1-yl)phenyl]carbamoyl]-5-nitrobenzoate Traditional Name: 3-[[4-(azepan-1-yl)phenyl]carbamoyl]-5-nitro-benzoic acid methyl ester Formula: C21H23N3O5 MolecularWeight: 397.42442

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)C(=O)NC2=CC=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)C(=O)NC2=CC=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H23N3O5/c1-29-21(26)16-12-15(13-19(14-16)24(27)28)20(25)22-17-6-8-18(9-7-17)23-10-4-2-3-5-11-23/h6-9,12-14H,2-5,10-11H2,1H3,(H,22,25)