Ethyl Acetate → 2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-6-nitroaniline

HRID 116934Notes

Reaction equation

HRID 116934 reaction equation
[C:1]([CH3:2])([CH3:3])([CH3:4])[c:5]1[cH:6][cH:7][c:8](-[c:11]2[n:12][c:13]3[c:14]([nH:15]2)[cH:16][cH:17][cH:18][c:19]3[N:20]2[CH2:21][CH2:22][NH:23][CH2:24][CH2:25]2)[cH:9][cH:10]1.[CH3:47][N:48]1[CH2:49][CH2:50][CH2:51][C:52]1=[O:53].[CH3:54][CH2:55][O:56][C:57](=[O:58])[CH3:59].[CH:38]([N:39]([CH:40]([CH3:41])[CH3:42])[CH2:43][CH3:44])([CH3:45])[CH3:46].[Cl:26][CH2:27][c:28]1[c:29]([NH2:37])[c:30]([N+:34](=[O:35])[O-:36])[cH:31][cH:32][cH:33]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[c:5]1[cH:6][cH:7][c:8](-[c:11]2[n:12][c:13]3[c:14]([nH:15]2)[cH:16][cH:17][cH:18][c:19]3[N:20]2[CH2:21][CH2:22][N:23]([CH2:27][c:28]3[c:29]([NH2:37])[c:30]([N+:34](=[O:35])[O-:36])[cH:31][cH:32][cH:33]3)[CH2:24][CH2:25]2)[cH:9][cH:10]1

Participants

6

Reactant 5

HCID 8857Ethyl AcetateHCID 13387N-methyl-2-pyrrolidoneHCID 81531DiisopropylethylamineHCID 585927262-(Chloromethyl)-6-nitroanilineHCID 592588032-(4-tert-Butyl-phenyl)-4-piperazin-1-yl-1H-benzoimidazole

Product 1

HCID 585927002-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-6-nitroaniline

Sources & evidence

ORD record
ord-30a681c09ed74e2dadfdaa9ae015a7db
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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