4-methoxy-N1,N3-bis(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide hydrate

Systemtic Name: 4-methoxy-N1,N3-bis(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide hydrate Openeye Name: 4-methoxy-N1,N3-bis(3-pyridylmethyl)benzene-1,3-dicarboxamide hydrate CAS Name: 4-methoxy-N1,N3-bis(3-pyridinylmethyl)benzene-1,3-dicarboxamide hydrate IUPAC Name: 4-methoxy-1-N,3-N-bis(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide hydrate Traditional Name: 4-methoxy-N,N'-bis(3-pyridylmethyl)isophthalamide hydrate Formula: C21H22N4O4 MolecularWeight: 394.42378

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)NCC2=CN=CC=C2)C(=O)NCC3=CN=CC=C3.O

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)NCC2=CN=CC=C2)C(=O)NCC3=CN=CC=C3.O

InChI

InChI=1S/C21H20N4O3.H2O/c1-28-19-7-6-17(20(26)24-13-15-4-2-8-22-11-15)10-18(19)21(27)25-14-16-5-3-9-23-12-16;/h2-12H,13-14H2,1H3,(H,24,26)(H,25,27);1H2