1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-ethoxypiperidine

C21H25BrClNO2 — CID 11166533

IUPAC1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-ethoxypiperidine
SMILESCCOC1CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H25BrClNO2/c1-2-25-20-9-11-24(12-10-20)14-17-13-18(22)5-8-21(17)26-15-16-3-6-19(23)7-4-16/h3-8,13,20H,2,9-12,14-15H2,1H3
InChIKeyXNBJPXOJYKURSF-UHFFFAOYSA-N
MW438.79 g/mol
LogP5.68
Rot. Bonds7

About 1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-ethoxypiperidine

1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-ethoxypiperidine (PubChem CID 11166533) has the molecular formula C21H25BrClNO2 and a molecular weight of 438.79 g/mol. Its IUPAC name is 1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-ethoxypiperidine.

Molecular Properties

Compound Name1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-ethoxypiperidine
PubChem CID11166533
Molecular FormulaC21H25BrClNO2
Molecular Weight438.79 g/mol
Exact Mass437.08
IUPAC Name1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-ethoxypiperidine
SMILESCCOC1CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H25BrClNO2/c1-2-25-20-9-11-24(12-10-20)14-17-13-18(22)5-8-21(17)26-15-16-3-6-19(23)7-4-16/h3-8,13,20H,2,9-12,14-15H2,1H3
InChIKeyXNBJPXOJYKURSF-UHFFFAOYSA-N
XLogP5.68
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.79
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-ethoxypiperidine?
The IUPAC name of 1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-ethoxypiperidine (CID 11166533) is 1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-ethoxypiperidine.
What is the SMILES notation for 1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-ethoxypiperidine?
The canonical SMILES for 1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-ethoxypiperidine is CCOC1CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-ethoxypiperidine?
The InChIKey is XNBJPXOJYKURSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrClNO2/c1-2-25-20-9-11-24(12-10-20)14-17-13-18(22)5-8-21(17)26-15-16-3-6-19(23)7-4-16/h3-8,13,20H,2,9-12,14-15H2,1H3.
What are the key properties of 1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-ethoxypiperidine?
1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-ethoxypiperidine has a molecular weight of 438.79 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-ethoxypiperidine is sourced from PubChem (CID 11166533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).