4-chloranyl-2-[4-(2-hydroxyethylamino)-1-pyridin-4-yl-butoxy]benzenecarbonitrile; ethanedioic acid

Systemtic Name: 4-chloranyl-2-[4-(2-hydroxyethylamino)-1-pyridin-4-yl-butoxy]benzenecarbonitrile; ethanedioic acid Openeye Name: 4-chloro-2-[4-(2-hydroxyethylamino)-1-(4-pyridyl)butoxy]benzonitrile; oxalic acid CAS Name: 4-chloro-2-[4-(2-hydroxyethylamino)-1-pyridin-4-ylbutoxy]benzonitrile; oxalic acid IUPAC Name: 4-chloro-2-[4-(2-hydroxyethylamino)-1-pyridin-4-ylbutoxy]benzonitrile; oxalic acid Traditional Name: 4-chloro-2-[4-(2-hydroxyethylamino)-1-(4-pyridyl)butoxy]benzonitrile; oxalic acid Formula: C20H22ClN3O6 MolecularWeight: 435.85818

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1Cl)OC(CCCNCCO)C2=CC=NC=C2)C#N.C(=O)(C(=O)O)O

Isomeric SMILES

C1=CC(=C(C=C1Cl)OC(CCCNCCO)C2=CC=NC=C2)C#N.C(=O)(C(=O)O)O

InChI

InChI=1S/C18H20ClN3O2.C2H2O4/c19-16-4-3-15(13-20)18(12-16)24-17(2-1-7-21-10-11-23)14-5-8-22-9-6-14;3-1(4)2(5)6/h3-6,8-9,12,17,21,23H,1-2,7,10-11H2;(H,3,4)(H,5,6)