IUPAC name
methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)-DL-alaninate
SMILES
Cc1cccc(C)c1N(C(C)C(=O)OC)C(=O)Cc1ccccc1
Compound class
Fungicide
Therapeutic area
Fungicide
Common name
benalaxyl
IUPAC name
methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)-DL-alaninate
SMILES
Cc1cccc(C)c1N(C(C)C(=O)OC)C(=O)Cc1ccccc1
INCHI
InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3
FORMULA
C20H23NO3
Common name
benalaxyl
IUPAC name
methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)-DL-alaninate
Molecular weight
325.402
clogP
3.990
clogS
-4.656
HBond Acceptor
3
HBond Donor
0
Total Polar Surface Area
46.61
Number of Rings
2
Rotatable Bond
7
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00003 | formamide |
|
C(=O)N | 0.1240 |
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00015 | acetamide |
|
NC(=O)C | 0.0460 |
| FDBF00023 | toluene |
|
c1(ccccc1)C | 0.1268 |
| FDBF00102 | methyl propanoate |
|
C(C)C(=O)OC | 0.0096 |
| FDBF00142 | methyl (2S)-2-formamidopropanoate |
|
CC(NC=O)C(=O)OC | 0.0014 |
| FDBF00495 | N-(2,6-dimethylphenyl)formamide |
|
O=CNc1c(cccc1C)C | 0.0065 |
| FDBF00497 | N-(2,6-dimethylphenyl)acetamide |
|
CC(=O)Nc1c(cccc1C)C | 0.0027 |
| FDBF00502 | m-xylene |
|
c1c(cccc1C)C | 0.0144 |
| FDBF06734 | methyl acetyl-L-alaninate |
|
[C@H](C)(C(=O)OC)NC(=O)C | 0.0007 |
11 ,
2
