1-[(R)-(2-bromo-5-methoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride

C17H27BrCl2N2O2 — CID 171290128

IUPAC1-[(R)-(2-bromo-5-methoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
SMILESCOc1ccc(Br)c([C@@H](C2CCOCC2)N2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C17H25BrN2O2.2ClH/c1-21-14-2-3-16(18)15(12-14)17(13-4-10-22-11-5-13)20-8-6-19-7-9-20;;/h2-3,12-13,17,19H,4-11H2,1H3;2*1H/t17-;;/m1../s1
InChIKeyVYVSKJJWPXQDBM-ZEECNFPPSA-N
MW442.23 g/mol
LogP3.67
Rot. Bonds4

About 1-[(R)-(2-bromo-5-methoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride

1-[(R)-(2-bromo-5-methoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride (PubChem CID 171290128) has the molecular formula C17H27BrCl2N2O2 and a molecular weight of 442.23 g/mol. Its IUPAC name is 1-[(R)-(2-bromo-5-methoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(R)-(2-bromo-5-methoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
PubChem CID171290128
Molecular FormulaC17H27BrCl2N2O2
Molecular Weight442.23 g/mol
Exact Mass440.06
IUPAC Name1-[(R)-(2-bromo-5-methoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
SMILESCOc1ccc(Br)c([C@@H](C2CCOCC2)N2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C17H25BrN2O2.2ClH/c1-21-14-2-3-16(18)15(12-14)17(13-4-10-22-11-5-13)20-8-6-19-7-9-20;;/h2-3,12-13,17,19H,4-11H2,1H3;2*1H/t17-;;/m1../s1
InChIKeyVYVSKJJWPXQDBM-ZEECNFPPSA-N
XLogP3.67
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.23
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(S)-(2,4-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171274767
4-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171275905
2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171301219
2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171301218
1-[(S)-(4-methoxy-2-methylphenyl)-(oxan-4-yl)methyl]piperazine
CID 171282623
4-bromo-3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171289192
1-[(S)-[2-methoxy-4-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171284354
1-[(S)-(3,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171273678
1-[(R)-(3,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171286306
1-[(1R)-1-(2-bromo-5-methoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171290106
3-bromo-6-methoxy-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171301139
3-bromo-6-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171298660

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(2-bromo-5-methoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(R)-(2-bromo-5-methoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride (CID 171290128) is 1-[(R)-(2-bromo-5-methoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(R)-(2-bromo-5-methoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(R)-(2-bromo-5-methoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride is COc1ccc(Br)c([C@@H](C2CCOCC2)N2CCNCC2)c1.Cl.Cl.
What is the InChIKey of 1-[(R)-(2-bromo-5-methoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The InChIKey is VYVSKJJWPXQDBM-ZEECNFPPSA-N. The full InChI is InChI=1S/C17H25BrN2O2.2ClH/c1-21-14-2-3-16(18)15(12-14)17(13-4-10-22-11-5-13)20-8-6-19-7-9-20;;/h2-3,12-13,17,19H,4-11H2,1H3;2*1H/t17-;;/m1../s1.
What are the key properties of 1-[(R)-(2-bromo-5-methoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
1-[(R)-(2-bromo-5-methoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride has a molecular weight of 442.23 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(2-bromo-5-methoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171290128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).