1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid

C19H27BrClNO6 — CID 2924000

IUPAC1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid
SMILESCc1cc(Cl)c(OCCOCCN2CCC(C)CC2)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C17H25BrClNO2.C2H2O4/c1-13-3-5-20(6-4-13)7-8-21-9-10-22-17-15(18)11-14(2)12-16(17)19;3-1(4)2(5)6/h11-13H,3-10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyISRCBIXZFMMHMY-UHFFFAOYSA-N
MW480.78 g/mol
LogP3.69
Rot. Bonds7

About 1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid

1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid (PubChem CID 2924000) has the molecular formula C19H27BrClNO6 and a molecular weight of 480.78 g/mol. Its IUPAC name is 1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid.

Molecular Properties

Compound Name1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid
PubChem CID2924000
Molecular FormulaC19H27BrClNO6
Molecular Weight480.78 g/mol
Exact Mass479.07
IUPAC Name1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid
SMILESCc1cc(Cl)c(OCCOCCN2CCC(C)CC2)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C17H25BrClNO2.C2H2O4/c1-13-3-5-20(6-4-13)7-8-21-9-10-22-17-15(18)11-14(2)12-16(17)19;3-1(4)2(5)6/h11-13H,3-10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyISRCBIXZFMMHMY-UHFFFAOYSA-N
XLogP3.69
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.78
LogP ≤ 53.69
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-6-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid?
The IUPAC name of 1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid (CID 2924000) is 1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid.
What is the SMILES notation for 1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid?
The canonical SMILES for 1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid is Cc1cc(Cl)c(OCCOCCN2CCC(C)CC2)c(Br)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid?
The InChIKey is ISRCBIXZFMMHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrClNO2.C2H2O4/c1-13-3-5-20(6-4-13)7-8-21-9-10-22-17-15(18)11-14(2)12-16(17)19;3-1(4)2(5)6/h11-13H,3-10H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid?
1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid has a molecular weight of 480.78 g/mol, XLogP of 3.69, 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-6-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid is sourced from PubChem (CID 2924000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).