1-Piperazineethanol, 4-(m-chlorobenzyl)-alpha-(1,3-dimethyl-7-xanthinylmethyl)-
Basic information
- CAS
19972-01-1- Standard SMILES
Cn1c(=O)c2c(ncn2CC(O)CN2CCN(Cc3cccc(Cl)c3)CC2)n(C)c1=O- InChIKey
LZGLPOSAAGCLEP-UHFFFAOYSA-N- Molecular formula
- C21H27ClN6O3
- Average molar mass
- 446.9 g/mol
- Monoisotopic mass
- 446.1833164
Names & identifiers
- Preferred name
- 1-Piperazineethanol, 4-(m-chlorobenzyl)-alpha-(1,3-dimethyl-7-xanthinylmethyl)-
- IUPAC
- 7-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
- English name
- 7-[3-[4-(3-Chlorobenzyl)-1-piperazinyl]-2-hydroxypropyl]-1,3-dimethyl-7H-purine-2,6(1H,3H)-dione
- Molecular formula
- C21H27ClN6O3
- Molecular weight
- 446.93
Names & synonyms
19972-01-11-Piperazineethanol, 4-(m-chlorobenzyl)-alpha-(1,3-dimethyl-7-xanthinylmethyl)-RefChem:10565917-(3-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-2-hydroxypropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione7-(3-(4-(3-Chlorobenzyl)piperazin-1-yl)-2-hydroxypropyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dioneBRN 1191940Theophylline, 7-(3-(4-(m-chlorobenzyl)-1-piperazinyl)-2-hydroxypropyl)-7-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione7-[3-[4-(3-Chlorobenzyl)-1-piperazinyl]-2-hydroxypropyl]-1,3-dimethyl-7H-purine-2,6(1H,3H)-dioneSCHEMBL684003DTXSID709418907-(3-{4-[(3-Chlorophenyl)methyl]piperazin-1-yl}-2-hydroxypropyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Show more names
1H-Purine-2,6-dione, 7-[3-[4-[(3-chlorophenyl)methyl]-1-piperazinyl]-2-hydroxypropyl]-3,7-dihydro-1,3-dimethyl-
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 85.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 661
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Compound notes
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