Common name
N-benzyl-N'-methyl-formamidine
IUPAC name
N-benzyl-N'-methyl-formamidine
SMILES
N(C=NC)Cc1ccccc1
Common name
N-benzyl-N'-methyl-formamidine
IUPAC name
N-benzyl-N'-methyl-formamidine
SMILES
N(C=NC)Cc1ccccc1
INCHI
InChI=1S/C9H12N2/c1-10-8-11-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,10,11)
FORMULA
C9H12N2
Common name
N-benzyl-N'-methyl-formamidine
IUPAC name
N-benzyl-N'-methyl-formamidine
Molecular weight
148.205
clogP
2.169
clogS
-2.557
Frequency
0.0003
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
24.39
Number of Rings
1
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00105 | Bethanidine |
|
Antihypertensive Agents; Adrenergic Agents; Sympatholytics; Cardiovascular System; Guanidine Derivatives; Antiadrenergic Agents, Peripherally Acting; Alpha2 Agonists; | For the treatment of hypertension. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4y2p_ligand_2_2.mol2 | 4y2p | 0.676471 | -7.01 | c1(ccccc1)C[NH2+]C | 9 |
| 4nie_ligand_4_120.mol2 | 4nie | 0.676471 | -6.73 | C[NH+](Cc1ccccc1)C | 10 |
| 1h35_ligand_3_31.mol2 | 1h35 | 0.676471 | -6.70 | C[NH+](C)Cc1ccccc1 | 10 |
| 2g00_ligand_2_11.mol2 | 2g00 | 0.676471 | -6.68 | C([NH+](C)C)c1ccccc1 | 10 |
| 1c3i_ligand_2_6.mol2 | 1c3i | 0.676471 | -6.66 | [NH2+](Cc1ccccc1)C | 9 |
| 4nie_ligand_3_46.mol2 | 4nie | 0.676471 | -6.61 | C[NH2+]Cc1ccccc1 | 9 |
| 4nie_ligand_3_81.mol2 | 4nie | 0.676471 | -6.61 | [NH2+](Cc1ccccc1)C | 9 |
| 1h35_ligand_2_15.mol2 | 1h35 | 0.676471 | -6.54 | [NH2+](C)Cc1ccccc1 | 9 |
| 4nie_ligand_4_121.mol2 | 4nie | 0.676471 | -6.45 | C[NH+](C)Cc1ccccc1 | 10 |
125 ,
13
