1-Piperazineethanol, 4-(o-chlorobenzyl)-alpha-(1,3-dimethyl-7-xanthinylmethyl)-
Basic information
- CAS
19971-95-0- Standard SMILES
Cn1c(=O)c2c(ncn2CC(O)CN2CCN(Cc3ccccc3Cl)CC2)n(C)c1=O- InChIKey
PCBUZWQUXVGWOF-UHFFFAOYSA-N- Molecular formula
- C21H27ClN6O3
- Average molar mass
- 446.9 g/mol
- Monoisotopic mass
- 446.1833164
Names & identifiers
- Preferred name
- 1-Piperazineethanol, 4-(o-chlorobenzyl)-alpha-(1,3-dimethyl-7-xanthinylmethyl)-
- IUPAC
- 7-[3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
- English name
- 1-Piperazineethanol, 4-(o-chlorobenzyl)-alpha-(1,3-dimethyl-7-xanthiny lmethyl)-
- Molecular formula
- C21H27ClN6O3
- Molecular weight
- 446.93
Names & synonyms
19971-95-01-Piperazineethanol, 4-(o-chlorobenzyl)-alpha-(1,3-dimethyl-7-xanthinylmethyl)-RefChem:1056592BRN 0595259Theophylline, 7-(3-(4-(o-chlorobenzyl)-1-piperazinyl)-2-hydroxypropyl)-7-[3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dioneSCHEMBL683588DTXSID809418861-Piperazineethanol, 4-(o-chlorobenzyl)-alpha-(1,3-dimethyl-7-xanthiny lmethyl)-7-(3-{4-[(2-Chlorophenyl)methyl]piperazin-1-yl}-2-hydroxypropyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione7-[3-[4-(o-Chlorobenzyl)-1-piperazinyl]-2-hydroxypropyl]-1,3-dimethyl-7H-purine-2,6(1H,3H)-dione1H-Purine-2,6-dione, 7-[3-[4-[(2-chlorophenyl)methyl]-1-piperazinyl]-2-hydroxypropyl]-3,7-dihydro-1,3-dimethyl-
Database identifiers
- CAS
19971-95-0- PubChem CID
- 209501
- DTXSID
DTXSID80941886- Nikkaji
- J50.612E
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
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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