Common name
3,5-dimethyl-N-propan-2-ylbenzamide
IUPAC name
3,5-dimethyl-N-propan-2-ylbenzamide
SMILES
CC(C)NC(=O)c1cc(cc(c1)C)C
Common name
3,5-dimethyl-N-propan-2-ylbenzamide
IUPAC name
3,5-dimethyl-N-propan-2-ylbenzamide
SMILES
CC(C)NC(=O)c1cc(cc(c1)C)C
INCHI
InChI=1S/C12H17NO/c1-8(2)13-12(14)11-6-9(3)5-10(4)7-11/h5-8H,1-4H3,(H,13,14)
FORMULA
C12H17NO
Common name
3,5-dimethyl-N-propan-2-ylbenzamide
IUPAC name
3,5-dimethyl-N-propan-2-ylbenzamide
Molecular weight
191.269
clogP
2.896
clogS
-3.544
Frequency
0.0003
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
29.1
Number of Rings
1
Rotatable Bond
2
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3n7h_ligand.mol2 | 3n7h | 0.97561 | -8.40 | c1(cc(ccc1)C)C(=O)N(CC)CC | 15 |
| 3n7h_ligand_2_0.mol2 | 3n7h | 0.97561 | -7.91 | C(C)NC(=O)c1cc(ccc1)C | 12 |
| 3n7h_ligand_2_1.mol2 | 3n7h | 0.97561 | -7.90 | C(C)NC(=O)c1cc(ccc1)C | 12 |
| 4zip_ligand_3_329.mol2 | 4zip | 0.97561 | -7.18 | CCNC(=O)c1cc(ccc1)C | 12 |
| 2qmg_ligand_3_25.mol2 | 2qmg | 0.97561 | -6.80 | C(=O)(NCC)c1cc(ccc1)C | 12 |
| 2qmd_ligand_3_16.mol2 | 2qmd | 0.97561 | -6.78 | CCNC(=O)c1cc(ccc1)C | 12 |
| 3cid_ligand_3_14.mol2 | 3cid | 0.97561 | -6.77 | N(C(=O)c1cccc(c1)C)CC | 12 |
| 2iqg_ligand_3_3.mol2 | 2iqg | 0.97561 | -6.75 | CCNC(=O)c1cccc(c1)C | 12 |
157 ,
16
