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

C18H29BrCl2N2O2 — CID 171278487

IUPAC1-[(S)-(5-bromo-2-ethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
SMILESCCOc1ccc(Br)cc1[C@H](C1CCOCC1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C18H27BrN2O2.2ClH/c1-2-23-17-4-3-15(19)13-16(17)18(14-5-11-22-12-6-14)21-9-7-20-8-10-21;;/h3-4,13-14,18,20H,2,5-12H2,1H3;2*1H/t18-;;/m0../s1
InChIKeyXOSIJPZAOLSNTP-NTEVMMBTSA-N
MW456.25 g/mol
LogP4.06
Rot. Bonds5

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

1-[(S)-(5-bromo-2-ethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride (PubChem CID 171278487) has the molecular formula C18H29BrCl2N2O2 and a molecular weight of 456.25 g/mol. Its IUPAC name is 1-[(S)-(5-bromo-2-ethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-(5-bromo-2-ethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
PubChem CID171278487
Molecular FormulaC18H29BrCl2N2O2
Molecular Weight456.25 g/mol
Exact Mass454.08
IUPAC Name1-[(S)-(5-bromo-2-ethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
SMILESCCOc1ccc(Br)cc1[C@H](C1CCOCC1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C18H27BrN2O2.2ClH/c1-2-23-17-4-3-15(19)13-16(17)18(14-5-11-22-12-6-14)21-9-7-20-8-10-21;;/h3-4,13-14,18,20H,2,5-12H2,1H3;2*1H/t18-;;/m0../s1
InChIKeyXOSIJPZAOLSNTP-NTEVMMBTSA-N
XLogP4.06
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.25
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(S)-(5-bromo-2-methoxyphenyl)-cyclobutylmethyl]piperazine;dihydrochloride
CID 171275113
1-[(R)-(4-ethoxy-3-methoxyphenyl)-(oxan-4-yl)methyl]piperazine
CID 171294229
2-ethoxy-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171284023
5-bromo-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171277427
4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]oxane
CID 62907272
1-[(1S)-1-(5-bromo-2-ethoxyphenyl)butyl]piperazine;dihydrochloride
CID 171278491
2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]aniline;dihydrochloride
CID 171286163
2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171284788
1-[(R)-(2-bromo-5-methoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171290128
1-[(R)-cyclopentyl-(2-ethoxyphenyl)methyl]piperazine;dihydrochloride
CID 171288190
1-[(R)-(2-bromo-4-methylphenyl)-(oxan-4-yl)methyl]piperazine
CID 171288124
1-[(S)-(2,4-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171274767

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(5-bromo-2-ethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-(5-bromo-2-ethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride (CID 171278487) is 1-[(S)-(5-bromo-2-ethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-(5-bromo-2-ethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-(5-bromo-2-ethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride is CCOc1ccc(Br)cc1[C@H](C1CCOCC1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(S)-(5-bromo-2-ethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The InChIKey is XOSIJPZAOLSNTP-NTEVMMBTSA-N. The full InChI is InChI=1S/C18H27BrN2O2.2ClH/c1-2-23-17-4-3-15(19)13-16(17)18(14-5-11-22-12-6-14)21-9-7-20-8-10-21;;/h3-4,13-14,18,20H,2,5-12H2,1H3;2*1H/t18-;;/m0../s1.
What are the key properties of 1-[(S)-(5-bromo-2-ethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
1-[(S)-(5-bromo-2-ethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride has a molecular weight of 456.25 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(5-bromo-2-ethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171278487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).