4-[[4-(diethylamino)phenyl]amino]-4-oxidanylidene-3-[(phenylmethyl)azaniumyl]butanoate

Systemtic Name: 4-[[4-(diethylamino)phenyl]amino]-4-oxidanylidene-3-[(phenylmethyl)azaniumyl]butanoate Openeye Name: 3-(benzylammonio)-4-[4-(diethylamino)anilino]-4-oxo-butanoate CAS Name: 4-[4-(diethylamino)anilino]-4-oxo-3-[(phenylmethyl)ammonio]butanoate IUPAC Name: 3-(benzylazaniumyl)-4-[4-(diethylamino)anilino]-4-oxobutanoate Traditional Name: 3-(benzylammonio)-4-[4-(diethylamino)anilino]-4-keto-butyrate Formula: C21H27N3O3 MolecularWeight: 369.45738

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)C1=CC=C(C=C1)NC(=O)C(CC(=O)[O-])[NH2+]CC2=CC=CC=C2

Isomeric SMILES

CCN(CC)C1=CC=C(C=C1)NC(=O)C(CC(=O)[O-])[NH2+]CC2=CC=CC=C2

InChI

InChI=1S/C21H27N3O3/c1-3-24(4-2)18-12-10-17(11-13-18)23-21(27)19(14-20(25)26)22-15-16-8-6-5-7-9-16/h5-13,19,22H,3-4,14-15H2,1-2H3,(H,23,27)(H,25,26)