Ethanol → N-(2,6-dimethylphenyl)-2-{4-[4-(2-methoxyphenyl)-3-oxobutyl]piperazin-1-yl}acetamide

반응식

[CH3:19][O:20][c:21]1[c:22]([CH2:27][C:28]([CH:29]=[CH2:30])=[O:31])[cH:23][cH:24][cH:25][cH:26]1.[CH3:1][c:2]1[c:3]([NH:9][C:10]([CH2:11][N:12]2[CH2:13][CH2:14][NH:15][CH2:16][CH2:17]2)=[O:18])[c:4]([CH3:8])[cH:5][cH:6][cH:7]1.[CH3:32][CH2:33][OH:34]>>[CH3:1][c:2]1[c:3]([NH:9][C:10]([CH2:11][N:12]2[CH2:13][CH2:14][N:15]([CH2:30][CH2:29][C:28]([CH2:27][c:22]3[c:21]([O:20][CH3:19])[cH:26][cH:25][cH:24][cH:23]3)=[O:31])[CH2:16][CH2:17]2)=[O:18])[c:4]([CH3:8])[cH:5][cH:6][cH:7]1

참가 물질

반응물 3

HCID 702Ethanol

HCID 2608606Cvt-2738

HCID 184526881-(2-Methoxyphenyl)but-3-en-2-one

생성물 1

HCID 18452748N-(2,6-dimethylphenyl)-2-{4-[4-(2-methoxyphenyl)-3-oxobutyl]piperazin-1-yl}acetamide

출처 및 근거

ORD 기록: ord-78e5b181f9ad4ac0b907e1bafdb3573f
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D

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