Chloride → N-(2-aminophenyl)-4-[3-[(4-chlorophenyl)amino]-2-(4-methylpiperazin-1-yl)-3-oxopropyl]benzamide

HRID 137231Notes

Reaction equation

HRID 137231 reaction equation
[CH2:65]1[O:66][CH2:67][CH2:68][CH2:69]1.[CH3:44][CH2:45][N:46]=[C:47]=[N:48][CH2:49][CH2:50][CH2:51][N:52]([CH3:53])[CH3:54].[CH3:70][OH:71].[Cl-:34].[Cl:1][c:2]1[cH:3][cH:4][c:5]([NH:8][C:9]([CH:10]([CH2:11][c:12]2[cH:13][cH:14][c:15]([C:16]([O:18][CH3:17])=[O:19])[cH:20][cH:21]2)[N:22]2[CH2:23][CH2:24][N:25]([CH3:28])[CH2:26][CH2:27]2)=[O:29])[cH:6][cH:7]1.[Cl:77][CH2:78][Cl:79].[ClH:33].[Li+:31].[Li+:35].[NH2:36][c:37]1[cH:38][cH:39][cH:40][cH:41][c:42]1[NH2:43].[O:72]=[CH:73][N:74]([CH3:75])[CH3:76].[OH-:30].[OH2:32].[OH:55][n:56]1[c:57]2[c:58]([cH:59][cH:60][cH:61][cH:62]2)[n:63][n:64]1>>[Cl:1][c:2]1[cH:3][cH:4][c:5]([NH:8][C:9]([CH:10]([CH2:11][c:12]2[cH:13][cH:14][c:15]([C:16](=[O:18])[NH:43][c:42]3[c:37]([NH2:36])[cH:38][cH:39][cH:40][cH:41]3)[cH:20][cH:21]2)[N:22]2[CH2:23][CH2:24][N:25]([CH3:28])[CH2:26][CH2:27]2)=[O:29])[cH:6][cH:7]1

Participants

14

Reactant 13

HCID 312ChlorideHCID 313Hydrochloric AcidHCID 887MethanolHCID 961HydroxideHCID 962WaterHCID 6228DimethylformamideHCID 6344DichloromethaneHCID 7243O-PhenylenediamineHCID 8028TetrahydrofuranHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 28486Lithium ion2×HCID 757711-HydroxybenzotriazoleHCID 57611860Methyl 4-[3-[(4-chlorophenyl)amino]-2-(4-methylpiperazin-1-yl)-3-oxopropyl]benzoate

Product 1

HCID 24753213N-(2-aminophenyl)-4-[3-[(4-chlorophenyl)amino]-2-(4-methylpiperazin-1-yl)-3-oxopropyl]benzamide

Sources & evidence

ORD record
ord-f2f0a49b7dfe445c9107a708a6f05d22
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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