Hydrochloric Acid → Ethyl 3-{[(4-{[cyclohexyl(3-methyl-5-nitro-1-benzofuran-2-yl)methyl]amino}phenyl)carbonyl](methyl)amino}propanoate

HRID 2314849Notes

Reaction equation

HRID 2314849 reaction equation
[CH2:52]([N:53]=[C:54]=[N:55][CH2:56][CH2:57][CH2:58][N:59]([CH3:60])[CH3:61])[CH3:62].[CH3:31][NH:32][CH2:33][CH2:34][C:35](=[O:36])[O:37][CH2:38][CH3:39].[CH3:64][N:65]([CH3:66])[CH:67]=[O:68].[CH3:69][CH2:70][N:71]([CH2:72][CH3:73])[CH2:74][CH3:75].[CH:1]1([CH:7]([c:8]2[o:9][c:10]3[c:11]([c:12]2[CH3:13])[cH:14][c:15]([N+:18](=[O:19])[O-:20])[cH:16][cH:17]3)[NH:21][c:22]2[cH:23][cH:24][c:25]([C:26](=[O:27])[OH:28])[cH:29][cH:30]2)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]1.[ClH:51].[ClH:63].[OH2:40].[OH:41][n:42]1[c:43]2[cH:44][cH:45][cH:46][cH:47][c:48]2[n:49][n:50]1>>[CH:1]1([CH:7]([c:8]2[o:9][c:10]3[c:11]([c:12]2[CH3:13])[cH:14][c:15]([N+:18](=[O:19])[O-:20])[cH:16][cH:17]3)[NH:21][c:22]2[cH:23][cH:24][c:25]([C:26](=[O:27])[N:32]([CH3:31])[CH2:33][CH2:34][C:35](=[O:36])[O:37][CH2:38][CH3:39])[cH:29][cH:30]2)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]1

Participants

9

Reactant 8

HCID 313Hydrochloric Acid2×HCID 962WaterHCID 6228DimethylformamideHCID 8471TriethylamineHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 757711-HydroxybenzotriazoleHCID 541480Ethyl 3-(methylamino)propanoateHCID 667777714-{[Cyclohexyl(3-methyl-5-nitro-1-benzofuran-2-yl)methyl]amino}benzoic acid

Product 1

HCID 66777059Ethyl 3-{[(4-{[cyclohexyl(3-methyl-5-nitro-1-benzofuran-2-yl)methyl]amino}phenyl)carbonyl](methyl)amino}propanoate

Sources & evidence

ORD record
ord-b81618ca3b8d46429d188c55d1e3d306
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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