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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>25</sub>H<sub>22</sub>N<sub>2</sub>O<sub>2</sub>

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Extracted from

Scheme 4

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₂₅H₂₂N₂O₂
Molecular Weight	382.46 g/mol
Exact Mass	382.1681 Da
InChI	InChI=1S/C25H22N2O2/c1-3-7-19(8-4-1)21-15-22(17-23(16-21)27-11-13-28-14-12-27)25-26-18-24(29-25)20-9-5-2-6-10-20/h1-10,15-18H,11-14H2
InChIKey	UIJXJHPKXYSRDL-UHFFFAOYSA-N
SMILES	C1=CC=C(C=C1)C2=CC(=CC(=C2)C3=NC=C(C4=CC=CC=C4)O3)N5CCOCC5
Number of Atoms	51
Number of H-Bond Acceptors	4
Number of H-Bond Donors	0
Atoms in the Largest π-System	24
XLogP	3.9

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