Common name
N-(2,3-dimethylphenyl)-N-propan-2-ylformamide
IUPAC name
N-(2,3-dimethylphenyl)-N-propan-2-ylformamide
SMILES
c1(c(c(ccc1)C)C)N(C(C)C)C=O
Common name
N-(2,3-dimethylphenyl)-N-propan-2-ylformamide
IUPAC name
N-(2,3-dimethylphenyl)-N-propan-2-ylformamide
SMILES
c1(c(c(ccc1)C)C)N(C(C)C)C=O
INCHI
InChI=1S/C12H17NO/c1-9(2)13(8-14)12-7-5-6-10(3)11(12)4/h5-9H,1-4H3
FORMULA
C12H17NO
Common name
N-(2,3-dimethylphenyl)-N-propan-2-ylformamide
IUPAC name
N-(2,3-dimethylphenyl)-N-propan-2-ylformamide
Molecular weight
191.269
clogP
2.605
clogS
-2.828
Frequency
0.0003
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
20.31
Number of Rings
1
Rotatable Bond
3
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2upj_ligand_3_136.mol2 | 2upj | 0.826087 | -6.93 | CC(=O)Nc1cccc(c1)C | 11 |
| 2upj_ligand_4_285.mol2 | 2upj | 0.8 | -7.04 | C(C)C(=O)Nc1cccc(c1)C | 12 |
| 4xcu_ligand_2_0.mol2 | 4xcu | 0.8 | -6.46 | O=C(Nc1cccc(c1)C)CC | 12 |
| 2oo8_ligand_2_25.mol2 | 2oo8 | 0.733333 | -6.95 | c1(cc(ccc1)NC=O)C | 10 |
| 3be2_ligand_2_25.mol2 | 3be2 | 0.733333 | -6.77 | Cc1cc(NC=O)ccc1 | 10 |
| 2upj_ligand_2_38.mol2 | 2upj | 0.733333 | -6.67 | c1(cccc(c1)C)NC=O | 10 |
| 4xcu_ligand_1_1.mol2 | 4xcu | 0.733333 | -6.19 | O=CNc1cccc(c1)C | 10 |
| 4xcu_ligand_3_0.mol2 | 4xcu | 0.727273 | -6.53 | O=C(Nc1cccc(c1N)C)CC | 13 |
| 4kiq_ligand_1_1.mol2 | 4kiq | 0.711111 | -7.14 | c1(c(cccc1)NC=O)C | 10 |
100 ,
11
