4-methyl-1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]piperidine;oxalic acid

C21H33NO6 — CID 16616242

IUPAC4-methyl-1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]piperidine;oxalic acid
SMILESCc1cc(C)c(OCCOCCN2CCC(C)CC2)c(C)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H31NO2.C2H2O4/c1-15-5-7-20(8-6-15)9-10-21-11-12-22-19-17(3)13-16(2)14-18(19)4;3-1(4)2(5)6/h13-15H,5-12H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyHWUSOHCOYKLFQC-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.89
Rot. Bonds7

About 4-methyl-1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]piperidine;oxalic acid

4-methyl-1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]piperidine;oxalic acid (PubChem CID 16616242) has the molecular formula C21H33NO6 and a molecular weight of 395.50 g/mol. Its IUPAC name is 4-methyl-1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]piperidine;oxalic acid.

Molecular Properties

Compound Name4-methyl-1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]piperidine;oxalic acid
PubChem CID16616242
Molecular FormulaC21H33NO6
Molecular Weight395.50 g/mol
Exact Mass395.23
IUPAC Name4-methyl-1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]piperidine;oxalic acid
SMILESCc1cc(C)c(OCCOCCN2CCC(C)CC2)c(C)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H31NO2.C2H2O4/c1-15-5-7-20(8-6-15)9-10-21-11-12-22-19-17(3)13-16(2)14-18(19)4;3-1(4)2(5)6/h13-15H,5-12H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyHWUSOHCOYKLFQC-UHFFFAOYSA-N
XLogP2.89
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.89
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 4-methyl-1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]piperidine;oxalic acid?
The IUPAC name of 4-methyl-1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]piperidine;oxalic acid (CID 16616242) is 4-methyl-1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]piperidine;oxalic acid.
What is the SMILES notation for 4-methyl-1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]piperidine;oxalic acid?
The canonical SMILES for 4-methyl-1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]piperidine;oxalic acid is Cc1cc(C)c(OCCOCCN2CCC(C)CC2)c(C)c1.O=C(O)C(=O)O.
What is the InChIKey of 4-methyl-1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]piperidine;oxalic acid?
The InChIKey is HWUSOHCOYKLFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO2.C2H2O4/c1-15-5-7-20(8-6-15)9-10-21-11-12-22-19-17(3)13-16(2)14-18(19)4;3-1(4)2(5)6/h13-15H,5-12H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 4-methyl-1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]piperidine;oxalic acid?
4-methyl-1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]piperidine;oxalic acid has a molecular weight of 395.50 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]piperidine;oxalic acid is sourced from PubChem (CID 16616242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).