Acetone → HCID 20642257, compound

HRID 176984Notes

Reaction equation

HRID 176984 reaction equation
[C:35](=[O:36])([OH:37])[O-:38].[C:63]([O:64][CH2:65][CH3:66])(=[O:67])[CH3:68].[CH2:1]([CH3:2])[O:3][CH2:4][CH2:5][n:6]1[c:7]([NH:15][CH:16]2[CH2:17][CH2:18][N:19]([CH2:22][CH2:23][C:24]3([c:29]4[cH:30][cH:31][cH:32][cH:33][cH:34]4)[CH2:25][NH:26][CH2:27][CH2:28]3)[CH2:20][CH2:21]2)[n:8][c:9]2[c:10]1[cH:11][cH:12][cH:13][cH:14]2.[CH3:40][O:41][c:42]1[c:43]([C:44](=[O:45])[Cl:46])[cH:47][c:48]([CH2:51][n:52]2[n:53][n:54][n:55][cH:56]2)[cH:49][cH:50]1.[CH3:57][CH2:58][CH2:59][CH2:60][CH2:61][CH3:62].[CH3:69][C:70](=[O:71])[CH3:72].[CH3:73][CH2:74][O:75][C:76](=[O:77])[CH3:78].[Na+:39]>>[CH2:1]([CH3:2])[O:3][CH2:4][CH2:5][n:6]1[c:7]([NH:15][CH:16]2[CH2:17][CH2:18][N:19]([CH2:22][CH2:23][C:24]3([c:29]4[cH:30][cH:31][cH:32][cH:33][cH:34]4)[CH2:25][N:26]([C:44]([c:43]4[c:42]([O:41][CH3:40])[cH:50][cH:49][c:48]([CH2:51][n:52]5[n:53][n:54][n:55][cH:56]5)[cH:47]4)=[O:45])[CH2:27][CH2:28]3)[CH2:20][CH2:21]2)[n:8][c:9]2[c:10]1[cH:11][cH:12][cH:13][cH:14]2

Participants

8

Reactant 7

HCID 180AcetoneHCID 769Bicarbonate IonHCID 923Sodium ionHCID 8058HexaneHCID 8857Ethyl Acetate2×HCID 18464956HCID 18464956, compoundHCID 220091003-(2-(4-(1-(2-Ethoxyethyl)-1H-benzimidazol-2-yl-amino)piperidin-1-yl)ethyl)-3-phenylpyrrolidine

Product 1

HCID 20642257HCID 20642257, compound

Sources & evidence

ORD record
ord-10a2f2d0788c4b83a9bab1a3e20a9c52
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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