4-[[4-(4-methyl-2-oxidanyl-phenyl)carbonyl-1,4-diazepan-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-(4-methyl-2-oxidanyl-phenyl)carbonyl-1,4-diazepan-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-(2-hydroxy-4-methyl-benzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[(2-hydroxy-4-methylphenyl)-oxomethyl]-1,4-diazepan-1-yl]methyl]benzonitrile IUPAC Name: 4-[[4-(2-hydroxy-4-methylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-(2-hydroxy-4-methyl-benzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile Formula: C21H23N3O2 MolecularWeight: 349.42622

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C(=O)N2CCCN(CC2)CC3=CC=C(C=C3)C#N)O

Isomeric SMILES

CC1=CC(=C(C=C1)C(=O)N2CCCN(CC2)CC3=CC=C(C=C3)C#N)O

InChI

InChI=1S/C21H23N3O2/c1-16-3-8-19(20(25)13-16)21(26)24-10-2-9-23(11-12-24)15-18-6-4-17(14-22)5-7-18/h3-8,13,25H,2,9-12,15H2,1H3