IUPAC name
2-(dimethylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoate
SMILES
CCC(COC(=O)C1=CC(OC)=C(OC)C(OC)=C1)(N(C)C)C1=CC=CC=C1
Compound class
Gastrointestinal Agents; Parasympatholytics; Alimentary Tract and Metabolism; Drugs for Functional Gastrointestinal Disorders; Synthetic Anticholinergics, Esters With Tertiary Amino Group;
Therapeutic area
Common name
Trimebutine
IUPAC name
2-(dimethylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoate
SMILES
CCC(COC(=O)C1=CC(OC)=C(OC)C(OC)=C1)(N(C)C)C1=CC=CC=C1
INCHI
InChI=1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3
FORMULA
C22H29NO5
Common name
Trimebutine
IUPAC name
2-(dimethylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoate
Molecular weight
387.469
clogP
3.878
clogS
-5.216
HBond Acceptor
6
HBond Donor
0
Total Polar Surface Area
57.23
Number of Rings
2
Rotatable Bond
10
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00064 | N,N-dimethylmethanamine |
|
N(C)(C)C | 0.0371 |
| FDBF00100 | ethyl formate |
|
O(C=O)CC | 0.0244 |
| FDBF00105 | methyl formate |
|
O(C=O)C | 0.0323 |
| FDBF00193 | propylbenzene |
|
C(c1ccccc1)CC | 0.0186 |
| FDBF00298 | 1,2,3-trimethoxybenzene |
|
O(C)c1c(cccc1OC)OC | 0.0034 |
| FDBF00377 | N,N-dimethylpropan-1-amine |
|
N(C)(C)CCC | 0.0113 |
| FDBF04154 | methyl 3-methoxybenzoate |
|
c1(cc(ccc1)OC)C(=O)OC | 0.0003 |
| FDBF04155 | methyl 4-methoxybenzoate |
|
c1(ccc(cc1)OC)C(=O)OC | 0.0003 |
19 ,
2
