Acetic Acid → ethyl (RS)-(4-cyano-phenylamino)-[3-ethyl-5-(1-methyl-piperidin-4-ylamino)-phenyl]-acetate

HRID 93561Notes

Reaction equation

HRID 93561 reaction equation
[CH3:32][N:33]1[CH2:34][CH2:35][C:36](=[O:39])[CH2:37][CH2:38]1.[CH3:45][C:46](=[O:47])[OH:48].[NH2:8][c:9]1[cH:10][c:11]([CH:17]([C:18](=[O:19])[O:20][CH2:21][CH3:22])[NH:23][c:24]2[cH:25][cH:26][c:27]([C:30]#[N:31])[cH:28][cH:29]2)[cH:12][c:13]([CH2:15][CH3:16])[cH:14]1.[Na+:1].[Na+:2].[Na+:44].[O-:3][S:4]([O-:5])(=[O:6])=[O:7].[O-:40][C:41]([OH:42])=[O:43]>>[NH:8]([c:9]1[cH:10][c:11]([CH:17]([C:18](=[O:19])[O:20][CH2:21][CH3:22])[NH:23][c:24]2[cH:25][cH:26][c:27]([C:30]#[N:31])[cH:28][cH:29]2)[cH:12][c:13]([CH2:15][CH3:16])[cH:14]1)[CH:36]1[CH2:35][CH2:34][N:33]([CH3:32])[CH2:38][CH2:37]1

Participants

7

Reactant 6

HCID 176Acetic AcidHCID 769Bicarbonate IonHCID 923Sodium ion3×HCID 1117Sulfate IonHCID 740491-Methyl-4-piperidoneHCID 86583558ethyl (RS)-(3-amino-5-ethyl-phenyl)-(4-cyano-phenylamino)-acetate

Product 1

HCID 86583561ethyl (RS)-(4-cyano-phenylamino)-[3-ethyl-5-(1-methyl-piperidin-4-ylamino)-phenyl]-acetate

Sources & evidence

ORD record
ord-7a409a12c357447da4f12350c05d701b
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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