4-[(4-nitrophenyl)amino]-1-[4-(phenylmethyl)-1,4-diazepan-1-yl]butan-1-one

Systemtic Name: 4-[(4-nitrophenyl)amino]-1-[4-(phenylmethyl)-1,4-diazepan-1-yl]butan-1-one Openeye Name: 1-(4-benzyl-1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one CAS Name: 4-(4-nitroanilino)-1-[4-(phenylmethyl)-1,4-diazepan-1-yl]-1-butanone IUPAC Name: 1-(4-benzyl-1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one Traditional Name: 1-(4-benzyl-1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one Formula: C22H28N4O3 MolecularWeight: 396.48272

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)CCCNC2=CC=C(C=C2)[N+](=O)[O-])CC3=CC=CC=C3

Isomeric SMILES

C1CN(CCN(C1)C(=O)CCCNC2=CC=C(C=C2)[N+](=O)[O-])CC3=CC=CC=C3

InChI

InChI=1S/C22H28N4O3/c27-22(8-4-13-23-20-9-11-21(12-10-20)26(28)29)25-15-5-14-24(16-17-25)18-19-6-2-1-3-7-19/h1-3,6-7,9-12,23H,4-5,8,13-18H2