2-Butenedioic acid → 2-Butenedioic acid

HRID 208854Notes

Reaction equation

HRID 208854 reaction equation
[C:25]([CH:26]=[CH:27][C:28](=[O:29])[OH:30])(=[O:31])[OH:32].[CH3:33][N:34]1[CH2:35][CH2:36][NH:37][CH2:38][CH2:39]1.[CH:21]([OH:22])([CH3:23])[CH3:24].[Cl:1][CH2:2][CH2:3][CH:4]1[CH2:5][N:6]([CH3:20])[C:7](=[O:19])[n:8]2[c:9]([n:10][c:11]3[c:12]2[cH:13][cH:14][cH:15][cH:16]3)[N:17]1[CH3:18]>>[C:25]([CH:26]=[CH:27][C:28](=[O:29])[OH:30])(=[O:31])[OH:32].[CH2:2]([CH2:3][CH:4]1[CH2:5][N:6]([CH3:20])[C:7](=[O:19])[n:8]2[c:9]([n:10][c:11]3[c:12]2[cH:13][cH:14][cH:15][cH:16]3)[N:17]1[CH3:18])[N:37]1[CH2:36][CH2:35][N:34]([CH3:33])[CH2:39][CH2:38]1

Participants

6

Reactant 4

HCID 7232-Butenedioic acidHCID 3776IsopropanolHCID 531671-MethylpiperazineHCID 198197592-(2-Chloroethyl)-3,4-dihydro-1,4-dimethyl-1H-[1,3,5]triazepino[3,2-a]benzimidazol-5(2H)-one

Product 2

HCID 7232-Butenedioic acidHCID 198197221,4-Dimethyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-2,3-dihydro-[1,3,5]triazepino[3,2-a]benzimidazol-5-one

Sources & evidence

ORD record
ord-f766bc04fa4a42f6b0e985bd2cc98ed9
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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