2-methoxyethyl 4-[[3-[4-(cyanomethyl)piperazin-1-yl]phenyl]amino]-3-nitro-benzoate

Systemtic Name: 2-methoxyethyl 4-[[3-[4-(cyanomethyl)piperazin-1-yl]phenyl]amino]-3-nitro-benzoate Openeye Name: 2-methoxyethyl 4-[3-[4-(cyanomethyl)piperazin-1-yl]anilino]-3-nitro-benzoate CAS Name: 4-[3-[4-(cyanomethyl)-1-piperazinyl]anilino]-3-nitrobenzoic acid 2-methoxyethyl ester IUPAC Name: 2-methoxyethyl 4-[3-[4-(cyanomethyl)piperazin-1-yl]anilino]-3-nitrobenzoate Traditional Name: 4-[3-[4-(cyanomethyl)piperazino]anilino]-3-nitro-benzoic acid 2-methoxyethyl ester Formula: C22H25N5O5 MolecularWeight: 439.4644

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COCCOC(=O)C1=CC(=C(C=C1)NC2=CC=CC(=C2)N3CCN(CC3)CC#N)[N+](=O)[O-]

Isomeric SMILES

COCCOC(=O)C1=CC(=C(C=C1)NC2=CC=CC(=C2)N3CCN(CC3)CC#N)[N+](=O)[O-]

InChI

InChI=1S/C22H25N5O5/c1-31-13-14-32-22(28)17-5-6-20(21(15-17)27(29)30)24-18-3-2-4-19(16-18)26-11-9-25(8-7-23)10-12-26/h2-6,15-16,24H,8-14H2,1H3