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

C17H23BrClNO6 — CID 2923968

IUPAC1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]piperidine;oxalic acid
SMILESClc1ccc(OCCOCCN2CCCCC2)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C15H21BrClNO2.C2H2O4/c16-14-12-13(17)4-5-15(14)20-11-10-19-9-8-18-6-2-1-3-7-18;3-1(4)2(5)6/h4-5,12H,1-3,6-11H2;(H,3,4)(H,5,6)
InChIKeyNXRNGJIGZZZXKR-UHFFFAOYSA-N
MW452.73 g/mol
LogP3.14
Rot. Bonds7

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

1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]piperidine;oxalic acid (PubChem CID 2923968) has the molecular formula C17H23BrClNO6 and a molecular weight of 452.73 g/mol. Its IUPAC name is 1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]piperidine;oxalic acid.

Molecular Properties

Compound Name1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]piperidine;oxalic acid
PubChem CID2923968
Molecular FormulaC17H23BrClNO6
Molecular Weight452.73 g/mol
Exact Mass451.04
IUPAC Name1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]piperidine;oxalic acid
SMILESClc1ccc(OCCOCCN2CCCCC2)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C15H21BrClNO2.C2H2O4/c16-14-12-13(17)4-5-15(14)20-11-10-19-9-8-18-6-2-1-3-7-18;3-1(4)2(5)6/h4-5,12H,1-3,6-11H2;(H,3,4)(H,5,6)
InChIKeyNXRNGJIGZZZXKR-UHFFFAOYSA-N
XLogP3.14
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.73
LogP ≤ 53.14
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-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]piperidine;oxalic acid?
The IUPAC name of 1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]piperidine;oxalic acid (CID 2923968) is 1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]piperidine;oxalic acid.
What is the SMILES notation for 1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]piperidine;oxalic acid?
The canonical SMILES for 1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]piperidine;oxalic acid is Clc1ccc(OCCOCCN2CCCCC2)c(Br)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]piperidine;oxalic acid?
The InChIKey is NXRNGJIGZZZXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClNO2.C2H2O4/c16-14-12-13(17)4-5-15(14)20-11-10-19-9-8-18-6-2-1-3-7-18;3-1(4)2(5)6/h4-5,12H,1-3,6-11H2;(H,3,4)(H,5,6).
What are the key properties of 1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]piperidine;oxalic acid?
1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]piperidine;oxalic acid has a molecular weight of 452.73 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]piperidine;oxalic acid is sourced from PubChem (CID 2923968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).