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 |
|---|---|---|---|---|
| FDBF00006 | phenol |
|
c1ccc(cc1)O | 0.0897 |
| FDBF00016 | chlorobenzene |
|
c1ccc(cc1)Cl | 0.0718 |
| FDBF00205 | 1-chloro-4-methyl-benzene |
|
Cc1ccc(cc1)Cl | 0.0113 |
| FDBF00218 | 1-methoxy-4-methyl-benzene |
|
O(C)c1ccc(cc1)C | 0.0113 |
| FDBF00477 | 2-methoxyphenol |
|
c1(c(cccc1)O)OC | 0.0079 |
| FDBF00958 | 1-methoxy-3-methyl-benzene |
|
Cc1cccc(c1)OC | 0.0038 |
| FDBF03092 | N-ethyl-2-hydroxy-acetamide |
|
C(C(=O)NCC)O | 0.0007 |
| FDBF07285 | 2-(4-chlorophenyl)-N-methylacetamide |
|
c1(ccc(cc1)Cl)CC(=O)NC | 0.0003 |
| FDBF07290 | 2-(4-chlorophenyl)-N-ethylacetamide |
|
c1(ccc(cc1)Cl)CC(=O)NCC | 0.0003 |
| FDBF07294 | 3-methoxyprop-1-yne |
|
COCC#C | 0.0003 |
35 ,
4
