Common name
(1S,3R)-2,2-dichloro-N,1-diethyl-3-methylcyclopropane-1-carboxamide
IUPAC name
(1S,3R)-2,2-dichloro-N,1-diethyl-3-methylcyclopropane-1-carboxamide
SMILES
CC[C@@]1(C([C@@H]1C)(Cl)Cl)C(=O)NCC
Common name
(1S,3R)-2,2-dichloro-N,1-diethyl-3-methylcyclopropane-1-carboxamide
IUPAC name
(1S,3R)-2,2-dichloro-N,1-diethyl-3-methylcyclopropane-1-carboxamide
SMILES
CC[C@@]1(C([C@@H]1C)(Cl)Cl)C(=O)NCC
INCHI
1S/C9H15Cl2NO/c1-4-8(7(13)12-5-2)6(3)9(8,10)11/h6H,4-5H2,1-3H3,(H,12,13)/t6-,8+/m1/s1
FORMULA
C9H15Cl2NO
Common name
(1S,3R)-2,2-dichloro-N,1-diethyl-3-methylcyclopropane-1-carboxamide
IUPAC name
(1S,3R)-2,2-dichloro-N,1-diethyl-3-methylcyclopropane-1-carboxamide
Molecular weight
224.127
clogP
2.735
clogS
-3.668
Frequency
0.0003
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
29.1
Number of Rings
1
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD02899 | carpropamid |
|
Fungicide | Fungicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 7std_ligand_3_3.mol2 | 7std | 1 | -7.69 | N(C(=O)[C@@]1([C@H](C1(Cl)Cl)C)CC)CC | 13 |
| 2std_ligand_3_3.mol2 | 2std | 1 | -7.65 | C(C)[C@]1([C@H](C1(Cl)Cl)C)C(=O)NCC | 13 |
| 6std_ligand_2_3.mol2 | 6std | 0.95122 | -7.17 | C(C)NC(=O)[C@@H]1[C@H](C1(Cl)Cl)C | 11 |
| 7std_ligand_2_3.mol2 | 7std | 0.95122 | -7.17 | N(C(=O)[C@@H]1[C@H](C1(Cl)Cl)C)CC | 11 |
| 2std_ligand_2_3.mol2 | 2std | 0.95122 | -7.12 | C(C)NC(=O)[C@@H]1[C@H](C1(Cl)Cl)C | 11 |
| 7std_ligand_2_5.mol2 | 7std | 0.682927 | -7.21 | NC(=O)[C@@]1([C@H](C1(Cl)Cl)C)CC | 11 |
| 2std_ligand_2_5.mol2 | 2std | 0.682927 | -7.16 | C(C)[C@]1([C@H](C1(Cl)Cl)C)C(=O)N | 11 |
| 2p94_ligand_2_6.mol2 | 2p94 | 0.636364 | -7.70 | C(=O)(NC1CCCCC1)[C@H]1C[C@H]2[C@@H]([C@@H](C[NH2+]2)Cl)CC1 | 19 |
| 6std_ligand_1_1.mol2 | 6std | 0.634146 | -6.69 | [C@H]1([C@H](C1(Cl)Cl)C)C(=O)N | 9 |
| 7std_ligand_1_2.mol2 | 7std | 0.634146 | -6.68 | NC(=O)[C@@H]1[C@H](C1(Cl)Cl)C | 9 |
109 ,
11
