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 |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00024 | N-methylformamide |
|
N(C=O)C | 0.0106 |
| FDBF00088 | p-cresol |
|
Cc1ccc(cc1)O | 0.0134 |
| FDBF00960 | 1,2-dimethoxy-4-methyl-benzene |
|
Cc1ccc(c(c1)OC)OC | 0.0031 |
| FDBF01725 | (4-chlorophenyl)methanol |
|
OCc1ccc(cc1)Cl | 0.0017 |
| FDBF07274 | 2-methoxy-N-methylacetamide |
|
O(C)CC(=O)NC | 0.0007 |
| FDBF07292 | (2R)-2-(4-chlorophenyl)-2-hydroxy-N-methylacetamide |
|
c1(ccc(cc1)Cl)[C@H](C(=O)NC)O | 0.0003 |
| FDBF07300 | N-[2-(4-hydroxyphenyl)ethyl]acetamide |
|
CC(=O)NCCc1ccc(cc1)O | 0.0003 |
| FDBF07302 | N-ethyl-2-methoxyacetamide |
|
C(C(=O)NCC)OC | 0.0003 |
| FDBF07303 | (2R)-2-(4-chlorophenyl)-2-methoxy-N-methylacetamide |
|
c1(ccc(cc1)Cl)[C@H](C(=O)NC)OC | 0.0003 |
35 ,
4
