3-[(1-methylimidazol-4-yl)methylamino]benzenecarbonitrile; (phenylmethyl) ethanoate

Systemtic Name: 3-[(1-methylimidazol-4-yl)methylamino]benzenecarbonitrile; (phenylmethyl) ethanoate Openeye Name: benzyl acetate; 3-[(1-methylimidazol-4-yl)methylamino]benzonitrile CAS Name: acetic acid (phenylmethyl) ester; 3-[(1-methyl-4-imidazolyl)methylamino]benzonitrile IUPAC Name: benzyl acetate; 3-[(1-methylimidazol-4-yl)methylamino]benzonitrile Traditional Name: acetic acid benzyl ester; 3-[(1-methylimidazol-4-yl)methylamino]benzonitrile Formula: C21H22N4O2 MolecularWeight: 362.42498

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OCC1=CC=CC=C1.CN1C=C(N=C1)CNC2=CC=CC(=C2)C#N

Isomeric SMILES

CC(=O)OCC1=CC=CC=C1.CN1C=C(N=C1)CNC2=CC=CC(=C2)C#N

InChI

InChI=1S/C12H12N4.C9H10O2/c1-16-8-12(15-9-16)7-14-11-4-2-3-10(5-11)6-13;1-8(10)11-7-9-5-3-2-4-6-9/h2-5,8-9,14H,7H2,1H3;2-6H,7H2,1H3