Water → 2-(3,5-Dimethylpiperazin-1-yl)-5-nitrobenzonitrile

Reaction equation

[CH3:13][CH:14]1[NH:15][CH:16]([CH3:20])[CH2:17][NH:18][CH2:19]1.[CH3:21][C:22]#[N:23].[Cl:1][c:2]1[c:3]([C:4]#[N:5])[cH:6][c:7]([N+:10](=[O:11])[O-:12])[cH:8][cH:9]1.[OH2:24]>>[c:2]1([N:18]2[CH2:17][CH:16]([CH3:20])[NH:15][CH:14]([CH3:13])[CH2:19]2)[c:3]([C:4]#[N:5])[cH:6][c:7]([N+:10](=[O:11])[O-:12])[cH:8][cH:9]1

Participants

Reactant 4

HCID 962Water

HCID 6342Acetonitrile

HCID 660562,6-Dimethylpiperazine

HCID 855042-Chloro-5-nitrobenzonitrile

Product 1

HCID 222281152-(3,5-Dimethylpiperazin-1-yl)-5-nitrobenzonitrile

Sources & evidence

ORD record: ord-6b10313a53cd45bba66e77cd5f73514c
Source dataset: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D

Reaction notes

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