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Acetic Acid → (4-{[bis(1H-imidazol-2-ylmethyl)-amino]-methyl}-phenyl)-[4-(1-propylbutyl)-piperazin-1-yl]-methanone

HRID 94547
Notes
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Reaction equation

HRID 94547 reaction equation
[C:37]([BH3-:38])#[N:39].[CH3:29][CH2:30][CH2:31][C:32]([CH2:33][CH2:34][CH3:35])=[O:36].[CH3:43][OH:44].[CH3:45][C:46](=[O:47])[OH:48].[CH3:49][CH2:50][N:51]([CH2:52][CH3:53])[CH2:54][CH3:55].[Na+:40].[Na+:42].[OH-:41].[nH:1]1[c:2]([CH2:6][N:7]([CH2:8][c:9]2[nH:10][cH:11][cH:12][n:13]2)[CH2:14][c:15]2[cH:16][cH:17][c:18]([C:21](=[O:22])[N:23]3[CH2:24][CH2:25][NH:26][CH2:27][CH2:28]3)[cH:19][cH:20]2)[n:3][cH:4][cH:5]1>>[nH:1]1[c:2]([CH2:6][N:7]([CH2:8][c:9]2[n:10][cH:11][cH:12][nH:13]2)[CH2:14][c:15]2[cH:16][cH:17][c:18]([C:21](=[O:22])[N:23]3[CH2:24][CH2:25][N:26]([CH:32]([CH2:31][CH2:30][CH3:29])[CH2:33][CH2:34][CH3:35])[CH2:27][CH2:28]3)[cH:19][cH:20]2)[n:3][cH:4][cH:5]1
ParticipantsSources & evidenceReaction notes

Participants

9

Reactant 8

HCID 176Acetic AcidHCID 887MethanolHCID 923Sodium Ion2×HCID 961HydroxideHCID 8471TriethylamineHCID 312464-HeptanoneHCID 498716Cyano-borohydride
HCID 21084462
(4-{[bis-(1H-imidazol-2-ylmethyl)-amino]-methyl}-phenyl)-piperazin-1-yl-methanone

Product 1

HCID 10344979(4-{[bis(1H-imidazol-2-ylmethyl)-amino]-methyl}-phenyl)-[4-(1-propylbutyl)-piperazin-1-yl]-methanone

Sources & evidence

ORD record
ord-52e84ec994a64c92a26e3c5477f76884
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI
10.1039/C8SC04228D

Reaction notes

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On this pageParticipantsSources & evidenceReaction notes