1-[2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid

C18H25BrClNO6 — CID 2887488

IUPAC1-[2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid
SMILESCC1CCN(CCOCCOc2ccc(Br)cc2Cl)CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H23BrClNO2.C2H2O4/c1-13-4-6-19(7-5-13)8-9-20-10-11-21-16-3-2-14(17)12-15(16)18;3-1(4)2(5)6/h2-3,12-13H,4-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyQYXWDHOALNXGMB-UHFFFAOYSA-N
MW466.76 g/mol
LogP3.39
Rot. Bonds7

About 1-[2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid

1-[2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid (PubChem CID 2887488) has the molecular formula C18H25BrClNO6 and a molecular weight of 466.76 g/mol. Its IUPAC name is 1-[2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid.

Molecular Properties

Compound Name1-[2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid
PubChem CID2887488
Molecular FormulaC18H25BrClNO6
Molecular Weight466.76 g/mol
Exact Mass465.06
IUPAC Name1-[2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid
SMILESCC1CCN(CCOCCOc2ccc(Br)cc2Cl)CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H23BrClNO2.C2H2O4/c1-13-4-6-19(7-5-13)8-9-20-10-11-21-16-3-2-14(17)12-15(16)18;3-1(4)2(5)6/h2-3,12-13H,4-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyQYXWDHOALNXGMB-UHFFFAOYSA-N
XLogP3.39
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.76
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid?
The IUPAC name of 1-[2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid (CID 2887488) is 1-[2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid.
What is the SMILES notation for 1-[2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid?
The canonical SMILES for 1-[2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid is CC1CCN(CCOCCOc2ccc(Br)cc2Cl)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid?
The InChIKey is QYXWDHOALNXGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrClNO2.C2H2O4/c1-13-4-6-19(7-5-13)8-9-20-10-11-21-16-3-2-14(17)12-15(16)18;3-1(4)2(5)6/h2-3,12-13H,4-11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid?
1-[2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid has a molecular weight of 466.76 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid is sourced from PubChem (CID 2887488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).