Acetic Acid → Methyl 4-{[2-ethyl-1-(5-methoxy-3-methyl-1-benzofuran-2-yl)butyl]amino}benzoate

HRID 2128546Notes

Reaction equation

HRID 2128546 reaction equation
[C:31](=[O:32])([O-:33])[OH:34].[C:36]([BH3-:37])#[N:38].[CH2:1]([CH3:2])[CH:3]([C:4](=[O:5])[c:6]1[o:7][c:8]2[c:9]([c:10]1[CH3:11])[cH:12][c:13]([O:16][CH3:17])[cH:14][cH:15]2)[CH2:18][CH3:19].[CH2:54]([Cl:55])[Cl:56].[CH3:50][C:51](=[O:52])[OH:53].[CH3:57][CH2:58][N:59]([CH2:60][CH3:61])[CH2:62][CH3:63].[Cl-:45].[Cl-:47].[Cl-:48].[Cl-:49].[NH2:20][c:21]1[cH:22][cH:23][c:24]([C:25](=[O:26])[O:27][CH3:28])[cH:29][cH:30]1.[Na+:35].[Na+:39].[O:40]1[CH2:41][CH2:42][CH2:43][CH2:44]1.[Ti+4:46]>>[CH2:1]([CH3:2])[CH:3]([CH:4]([c:6]1[o:7][c:8]2[c:9]([c:10]1[CH3:11])[cH:12][c:13]([O:16][CH3:17])[cH:14][cH:15]2)[NH:20][c:21]1[cH:22][cH:23][c:24]([C:25](=[O:26])[O:27][CH3:28])[cH:29][cH:30]1)[CH2:18][CH3:19]

Participants

12

Reactant 11

HCID 176Acetic AcidHCID 312Chloride4×HCID 769Bicarbonate IonHCID 923Sodium ion2×HCID 6344DichloromethaneHCID 8028TetrahydrofuranHCID 8471TriethylamineHCID 12082Methyl 4-aminobenzoateHCID 114942Titanium cation (4+)HCID 498716Cyano-borohydrideHCID 667781382-Ethyl-1-(5-methoxy-3-methyl-1-benzofuran-2-yl)butan-1-one

Product 1

HCID 66778440Methyl 4-{[2-ethyl-1-(5-methoxy-3-methyl-1-benzofuran-2-yl)butyl]amino}benzoate

Sources & evidence

ORD record
ord-d3ed9ffefa49438b93e9d5a7fa3fa02a
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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