IUPAC name
2-[(2,5-dimethylphenoxy)methyl]-α-methoxy-N-methylbenzeneacetamide
SMILES
Cc1ccc(C)c(c1)OCc1ccccc1C(C(=O)NC)OC
Compound class
Fungicide
Therapeutic area
Fungicide
Common name
mandestrobin
IUPAC name
2-[(2,5-dimethylphenoxy)methyl]-α-methoxy-N-methylbenzeneacetamide
SMILES
Cc1ccc(C)c(c1)OCc1ccccc1C(C(=O)NC)OC
INCHI
InChI=1S/C19H23NO3/c1-13-9-10-14(2)17(11-13)23-12-15-7-5-6-8-16(15)18(22-4)19(21)20-3/h5-11,18H,12H2,1-4H3,(H,20,21)
FORMULA
C19H23NO3
Common name
mandestrobin
IUPAC name
2-[(2,5-dimethylphenoxy)methyl]-α-methoxy-N-methylbenzeneacetamide
Molecular weight
313.391
clogP
4.640
clogS
-4.839
HBond Acceptor
4
HBond Donor
1
Total Polar Surface Area
51.05
Number of Rings
2
Rotatable Bond
6
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00027 | N-methylacetamide |
|
N(C(=O)C)C | 0.0175 |
| FDBF02815 | 2,5-dimethylphenol |
|
c1(c(ccc(c1)C)C)O | 0.0010 |
| FDBF02817 | 2-methoxy-1,4-dimethyl-benzene |
|
COc1c(ccc(c1)C)C | 0.0010 |
| FDBF02820 | p-xylene |
|
c1c(ccc(c1)C)C | 0.0024 |
| FDBF07274 | 2-methoxy-N-methylacetamide |
|
O(C)CC(=O)NC | 0.0007 |
| FDBF07275 | N-methyl-2-(2-methylphenyl)acetamide |
|
C(C(=O)NC)c1c(cccc1)C | 0.0003 |
| FDBF07276 | (2S)-2-methoxy-N-methyl-2-phenylacetamide |
|
O(C)[C@H](C(=O)NC)c1ccccc1 | 0.0003 |
| FDBF07277 | 2-[2-(hydroxymethyl)phenyl]-N-methylacetamide |
|
C(C(=O)NC)c1c(cccc1)CO | 0.0003 |
| FDBF07278 | (2S)-2-methoxy-N-methyl-2-(2-methylphenyl)acetamide |
|
O(C)[C@H](C(=O)NC)c1c(cccc1)C | 0.0003 |
13 ,
2
