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Heterocycle-guided synthesis of m-hetarylanilines via three-component benzannulation

Andrey R. Galeev, Maksim V. Dmitriev, Alexander S. Novikov and Andrey N. Maslivets

Beilstein J. Org. Chem. 2024, 20, 2208–2216. https://doi.org/10.3762/bjoc.20.188

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Chemical structure C<sub>24</sub>H<sub>23</sub>N<sub>3</sub>O<sub>3</sub>

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Figure 3

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₂₄H₂₃N₃O₃
Molecular Weight	401.46 g/mol
Exact Mass	401.1740 Da
InChI	InChI=1S/C24H23N3O3/c1-28-22(29-2)16-25-21-14-19(17-9-5-3-6-10-17)13-20(15-21)24-27-26-23(30-24)18-11-7-4-8-12-18/h3-15,22,25H,16H2,1-2H3
InChIKey	HMBGYAKKMWBCNL-UHFFFAOYSA-N
SMILES	COC(CNC1=CC(=CC(=C1)C2=CC=CC=C2)C3=NN=C(C4=CC=CC=C4)O3)OC
Number of Atoms	53
Number of H-Bond Acceptors	6
Number of H-Bond Donors	1
Atoms in the Largest π-System	24
XLogP	4.5

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