IUPAC name
4-chloro-N-[2-[3-methoxy-4-(2-propyn-1-yloxy)phenyl]ethyl]-α-(2-propyn-1-yloxy)benzeneacetamide
SMILES
C#CCOc1ccc(CCNC(=O)C(c2ccc(cc2)Cl)OCC#C)cc1OC
Compound class
Fungicide
Therapeutic area
Fungicide
Common name
mandipropamid
IUPAC name
4-chloro-N-[2-[3-methoxy-4-(2-propyn-1-yloxy)phenyl]ethyl]-α-(2-propyn-1-yloxy)benzeneacetamide
SMILES
C#CCOc1ccc(CCNC(=O)C(c2ccc(cc2)Cl)OCC#C)cc1OC
INCHI
InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26)
FORMULA
C23H22ClNO4
Common name
mandipropamid
IUPAC name
4-chloro-N-[2-[3-methoxy-4-(2-propyn-1-yloxy)phenyl]ethyl]-α-(2-propyn-1-yloxy)benzeneacetamide
Molecular weight
411.878
clogP
5.994
clogS
-5.343
HBond Acceptor
5
HBond Donor
1
Total Polar Surface Area
60.28
Number of Rings
2
Rotatable Bond
12
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00023 | toluene |
|
c1(ccccc1)C | 0.1268 |
| FDBF00027 | N-methylacetamide |
|
N(C(=O)C)C | 0.0175 |
| FDBF00028 | N-ethylformamide |
|
C(NC=O)C | 0.0065 |
| FDBF05674 | prop-2-yn-1-ol |
|
OCC#C | 0.0010 |
| FDBF07301 | (2R)-2-(4-chlorophenyl)-N-ethyl-2-hydroxyacetamide |
|
c1(ccc(cc1)Cl)[C@H](C(=O)NCC)O | 0.0003 |
35 ,
4
