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

HRID 157232Notes

Reaction equation

HRID 157232 reaction equation
[C:28](=[O:29])([O-:30])[OH:31].[C:33]([BH3-:34])#[N:35].[CH3:1][CH:2]([CH2:3][C:4](=[O:5])[c:6]1[o:7][c:8]2[c:9]([c:10]1[CH3:11])[cH:12][cH:13][cH:14][cH:15]2)[CH3:16].[CH3:47][OH:48].[CH3:49][C:50](=[O:51])[OH:52].[CH3:56][CH2:57][N:58]([CH2:59][CH3:60])[CH2:61][CH3:62].[Cl-:37].[Cl-:39].[Cl-:40].[Cl-:41].[Cl:53][CH2:54][Cl:55].[NH2:17][c:18]1[cH:19][cH:20][c:21]([C:22](=[O:23])[O:24][CH3:25])[cH:26][cH:27]1.[Na+:32].[Na+:36].[O:42]1[CH2:43][CH2:44][CH2:45][CH2:46]1.[Ti+4:38]>>[CH3:1][CH:2]([CH2:3][CH:4]([c:6]1[o:7][c:8]2[c:9]([c:10]1[CH3:11])[cH:12][cH:13][cH:14][cH:15]2)[NH:17][c:18]1[cH:19][cH:20][c:21]([C:22](=[O:23])[O:24][CH3:25])[cH:26][cH:27]1)[CH3:16]

Participants

13

Reactant 12

HCID 176Acetic AcidHCID 312Chloride4×HCID 769Bicarbonate IonHCID 887MethanolHCID 923Sodium ion2×HCID 6344DichloromethaneHCID 8028TetrahydrofuranHCID 8471TriethylamineHCID 12082Methyl 4-aminobenzoateHCID 114942Titanium cation (4+)HCID 498716Cyano-borohydrideHCID 667790263-Methyl-1-(3-methyl-1-benzofuran-2-yl)butan-1-one

Product 1

HCID 66777907Methyl 4-{[3-methyl-1-(3-methyl-1-benzofuran-2-yl)butyl]amino}benzoate

Sources & evidence

ORD record
ord-1b97473cac9a4dc9b54fa6f34721663c
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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