(E)-3-(3,4-dimethoxyphenyl)-1-(2-pyridin-3-ylpiperidin-1-yl)prop-2-en-1-one hydrate

Systemtic Name: (E)-3-(3,4-dimethoxyphenyl)-1-(2-pyridin-3-ylpiperidin-1-yl)prop-2-en-1-one hydrate Openeye Name: (E)-3-(3,4-dimethoxyphenyl)-1-[2-(3-pyridyl)-1-piperidyl]prop-2-en-1-one hydrate CAS Name: (E)-3-(3,4-dimethoxyphenyl)-1-[2-(3-pyridinyl)-1-piperidinyl]-2-propen-1-one hydrate IUPAC Name: (E)-3-(3,4-dimethoxyphenyl)-1-(2-pyridin-3-ylpiperidin-1-yl)prop-2-en-1-one hydrate Traditional Name: (E)-3-(3,4-dimethoxyphenyl)-1-[2-(3-pyridyl)piperidino]prop-2-en-1-one hydrate Formula: C21H26N2O4 MolecularWeight: 370.44214

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C=CC(=O)N2CCCCC2C3=CN=CC=C3)OC.O

Isomeric SMILES

COC1=C(C=C(C=C1)/C=C/C(=O)N2CCCCC2C3=CN=CC=C3)OC.O

InChI

InChI=1S/C21H24N2O3.H2O/c1-25-19-10-8-16(14-20(19)26-2)9-11-21(24)23-13-4-3-7-18(23)17-6-5-12-22-15-17;/h5-6,8-12,14-15,18H,3-4,7,13H2,1-2H3;1H2/b11-9+;