1-[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid

C22H36N2O6 — CID 2888299

IUPAC1-[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid
SMILESCc1ccc(OCCOCCN2CCN(C)CC2)c(C(C)(C)C)c1.O=C(O)C(=O)O
InChIInChI=1S/C20H34N2O2.C2H2O4/c1-17-6-7-19(18(16-17)20(2,3)4)24-15-14-23-13-12-22-10-8-21(5)9-11-22;3-1(4)2(5)6/h6-7,16H,8-15H2,1-5H3;(H,3,4)(H,5,6)
InChIKeySRQCFFPLXRGIAR-UHFFFAOYSA-N
MW424.54 g/mol
LogP2.09
Rot. Bonds7

About 1-[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid

1-[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid (PubChem CID 2888299) has the molecular formula C22H36N2O6 and a molecular weight of 424.54 g/mol. Its IUPAC name is 1-[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid
PubChem CID2888299
Molecular FormulaC22H36N2O6
Molecular Weight424.54 g/mol
Exact Mass424.26
IUPAC Name1-[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid
SMILESCc1ccc(OCCOCCN2CCN(C)CC2)c(C(C)(C)C)c1.O=C(O)C(=O)O
InChIInChI=1S/C20H34N2O2.C2H2O4/c1-17-6-7-19(18(16-17)20(2,3)4)24-15-14-23-13-12-22-10-8-21(5)9-11-22;3-1(4)2(5)6/h6-7,16H,8-15H2,1-5H3;(H,3,4)(H,5,6)
InChIKeySRQCFFPLXRGIAR-UHFFFAOYSA-N
XLogP2.09
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 52.09
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-tert-butyl-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid?
The IUPAC name of 1-[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid (CID 2888299) is 1-[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid.
What is the SMILES notation for 1-[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid?
The canonical SMILES for 1-[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid is Cc1ccc(OCCOCCN2CCN(C)CC2)c(C(C)(C)C)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid?
The InChIKey is SRQCFFPLXRGIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O2.C2H2O4/c1-17-6-7-19(18(16-17)20(2,3)4)24-15-14-23-13-12-22-10-8-21(5)9-11-22;3-1(4)2(5)6/h6-7,16H,8-15H2,1-5H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid?
1-[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid has a molecular weight of 424.54 g/mol, XLogP of 2.09, 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-tert-butyl-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid is sourced from PubChem (CID 2888299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).