1-Piperazineethanol, 4-(m-chlorobenzyl)-alpha-(1,3-dimethyl-7-xanthinylmethyl)-
7-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
Also Known As: 5-26-14-00058 (Beilstein Handbook Reference)|Theophylline, 7-(3-(4-(m-chlorobenzyl)-1-piperazinyl)-2-hydroxypropyl)-|1-Piperazineethanol, 4-(m-chlorobenzyl)-alpha-(1,3-dimethyl-7-xanthinylmethyl)-|7-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione|7-(3-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-2-hydroxypropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione|7-[3-[4-(3-Chlorobenzyl)-1-piperazinyl]-2-hydroxypropyl]-1,3-dimethyl-7H-purine-2,6(1H,3H)-dione|7-(3-(4-(3-Chlorobenzyl)piperazin-1-yl)-2-hydroxypropyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione|7-{3-[4-(3-chlorobenzyl)piperazin-1-yl]-2-hydroxypropyl}-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione|Theophylline, 7-[3-[4-(m-chlorobenzyl)-1-piperazinyl]-2-hydroxypropyl]-|7-(3-(4-(M-CHLOROBENZYL)-(PIPERAZIN-1-YL))-2-HYDROXYPROPYL)THEOPHYLLINE|7-(3-{4-[(3-Chlorophenyl)methyl]piperazin-1-yl}-2-hydroxypropyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
| Molecular Formula | C21H27ClN6O3 |
|---|---|
| Molecular Weight | 446.18332 g/mol |
| LogP | 0.8 |
| Topological Polar Surface Area | 85.2 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 446.18332 |
| Monoisotopic Mass | 446.18332 |
| Heavy Atoms | 31 |
| Complexity | 661.0 |
Chemical Identifiers
| CAS Number | 5652-37-9 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN3CCN(CC3)CC4=CC(=CC=C4)Cl)O |
| InChIKey | LZGLPOSAAGCLEP-UHFFFAOYSA-N |
Product Overview
1-Piperazineethanol, 4-(m-chlorobenzyl)-alpha-(1,3-dimethyl-7-xanthinylmethyl)- (CAS 5652-37-9), with molecular formula C21H27ClN6O3 and molecular weight 446.18332 g/mol. IUPAC: 7-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione.