
 MLS-0463045.0001

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M  END

>  <Chemical Name>
MLS-0463045.0001

>  <PubChem CID>
5928021

>  <Formula>
C19H21N3O3

>  <Molecular Weight>
339.395000

>  <IUPAC Name>
6-tert-butyl-N-[(Z)-pyridin-2-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C)C1=CC2=C(C=C1)OCC(O2)C(=O)NN=CC3=CC=CC=N3

>  <Isomeric SMILES>
CC(C)(C)C1=CC2=C(C=C1)OCC(O2)C(=O)N/N=C\C3=CC=CC=N3

>  <InChI Std. ID>
InChI=1S/C19H21N3O3/c1-19(2,3)13-7-8-15-16(10-13)25-17(12-24-15)18(23)22-21-11-14-6-4-5-9-20-14/h4-11,17H,12H2,1-3H3,(H,22,23)/b21-11-

>  <InChI Key>
JDJGSIZJBSTISP-NHDPSOOVSA-N

