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

C18H26BrClN2O6 — CID 2922233

IUPAC1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid
SMILESCc1cc(Cl)c(OCCOCCN2CCN(C)CC2)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C16H24BrClN2O2.C2H2O4/c1-13-11-14(17)16(15(18)12-13)22-10-9-21-8-7-20-5-3-19(2)4-6-20;3-1(4)2(5)6/h11-12H,3-10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyWILGMXWAFIWQCM-UHFFFAOYSA-N
MW481.77 g/mol
LogP2.21
Rot. Bonds7

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

1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid (PubChem CID 2922233) has the molecular formula C18H26BrClN2O6 and a molecular weight of 481.77 g/mol. Its IUPAC name is 1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid
PubChem CID2922233
Molecular FormulaC18H26BrClN2O6
Molecular Weight481.77 g/mol
Exact Mass480.07
IUPAC Name1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid
SMILESCc1cc(Cl)c(OCCOCCN2CCN(C)CC2)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C16H24BrClN2O2.C2H2O4/c1-13-11-14(17)16(15(18)12-13)22-10-9-21-8-7-20-5-3-19(2)4-6-20;3-1(4)2(5)6/h11-12H,3-10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyWILGMXWAFIWQCM-UHFFFAOYSA-N
XLogP2.21
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.77
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methylpiperazine;oxalic acid?
The IUPAC name of 1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid (CID 2922233) is 1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid.
What is the SMILES notation for 1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid?
The canonical SMILES for 1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid is Cc1cc(Cl)c(OCCOCCN2CCN(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-methylpiperazine;oxalic acid?
The InChIKey is WILGMXWAFIWQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrClN2O2.C2H2O4/c1-13-11-14(17)16(15(18)12-13)22-10-9-21-8-7-20-5-3-19(2)4-6-20;3-1(4)2(5)6/h11-12H,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-methylpiperazine;oxalic acid?
1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid has a molecular weight of 481.77 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid is sourced from PubChem (CID 2922233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).