Chloride → N-(4-Methyl-3-aminophenyl)-4-(4-methylpiperazinomethyl)benzamide

HRID 283793Notes

Reaction equation

HRID 283793 reaction equation
[Al+3:2].[C:32]([CH:33]([CH:34]([C:35]([O-:36])=[O:37])[OH:38])[OH:39])([O-:40])=[O:41].[CH3:14][O:15][C:16]([c:17]1[cH:18][cH:19][c:20]([CH2:23][N:24]2[CH2:25][CH2:26][N:27]([CH3:30])[CH2:28][CH2:29]2)[cH:21][cH:22]1)=[O:31].[CH3:49][c:50]1[cH:51][cH:52][cH:53][cH:54][cH:55]1.[CH3:56][C:57]#[N:58].[CH3:59][O:60][C:61]([CH3:62])([CH3:63])[CH3:64].[Cl-:1].[Cl-:3].[Cl-:4].[K+:43].[NH2:5][c:6]1[cH:7][c:8]([NH2:9])[cH:10][cH:11][c:12]1[CH3:13].[Na+:42].[Na+:48].[O-:44][C:45]([OH:46])=[O:47]>>[NH2:5][c:6]1[cH:7][c:8]([NH:9][C:16](=[O:15])[c:17]2[cH:18][cH:19][c:20]([CH2:23][N:24]3[CH2:25][CH2:26][N:27]([CH3:30])[CH2:28][CH2:29]3)[cH:21][cH:22]2)[cH:10][cH:11][c:12]1[CH3:13]

Participants

12

Reactant 11

HCID 312Chloride3×HCID 769Bicarbonate IonHCID 813Potassium CationHCID 923Sodium ion2×HCID 1140TolueneHCID 6342AcetonitrileHCID 72612,4-DiaminotolueneHCID 15413tert-Butyl methyl etherHCID 104727Aluminum CationHCID 782222Methyl 4-((4-methylpiperazin-1-yl)methyl)benzoateHCID 38061142,3-Dihydroxybutanedioate

Product 1

HCID 11702833N-(4-Methyl-3-aminophenyl)-4-(4-methylpiperazinomethyl)benzamide

Sources & evidence

ORD record
ord-8285071efd714d599084fe9c330afb78
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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