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

C23H37NO6 — CID 2924003

IUPAC1-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid
SMILESCc1cc(C(C)(C)C)ccc1OCCOCCN1CCC(C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H35NO2.C2H2O4/c1-17-8-10-22(11-9-17)12-13-23-14-15-24-20-7-6-19(16-18(20)2)21(3,4)5;3-1(4)2(5)6/h6-7,16-17H,8-15H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyFLCFIUPIQPQOHA-UHFFFAOYSA-N
MW423.55 g/mol
LogP3.58
Rot. Bonds7

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

1-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid (PubChem CID 2924003) has the molecular formula C23H37NO6 and a molecular weight of 423.55 g/mol. Its IUPAC name is 1-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid.

Molecular Properties

Compound Name1-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid
PubChem CID2924003
Molecular FormulaC23H37NO6
Molecular Weight423.55 g/mol
Exact Mass423.26
IUPAC Name1-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid
SMILESCc1cc(C(C)(C)C)ccc1OCCOCCN1CCC(C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H35NO2.C2H2O4/c1-17-8-10-22(11-9-17)12-13-23-14-15-24-20-7-6-19(16-18(20)2)21(3,4)5;3-1(4)2(5)6/h6-7,16-17H,8-15H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyFLCFIUPIQPQOHA-UHFFFAOYSA-N
XLogP3.58
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 53.58
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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Related Compounds

1-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine
CID 2298053
1-[3-(4-tert-butyl-2-methylphenoxy)propyl]piperidine;oxalic acid
CID 2923350
4-methyl-1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]piperidine;oxalic acid
CID 16616242
1-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid
CID 44828222
1-[2-[2-(2-chloro-6-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid
CID 2888311
1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid
CID 16614115
1-[2-[2-(2-tert-butylphenoxy)ethoxy]ethyl]-4-methylpiperidine
CID 30075978
1-[2-[2-(2-butan-2-ylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid
CID 2923591
1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperidine
CID 2299722
(2R)-1-(4-tert-butyl-2-methylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 2086476
1-methyl-4-[2-[2-(2-methylphenoxy)ethoxy]ethyl]piperazine;oxalic acid
CID 2888787
4-methyl-1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]piperidine
CID 16616243

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid?
The IUPAC name of 1-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid (CID 2924003) is 1-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid.
What is the SMILES notation for 1-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid?
The canonical SMILES for 1-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid is Cc1cc(C(C)(C)C)ccc1OCCOCCN1CCC(C)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid?
The InChIKey is FLCFIUPIQPQOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO2.C2H2O4/c1-17-8-10-22(11-9-17)12-13-23-14-15-24-20-7-6-19(16-18(20)2)21(3,4)5;3-1(4)2(5)6/h6-7,16-17H,8-15H2,1-5H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid?
1-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid has a molecular weight of 423.55 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid is sourced from PubChem (CID 2924003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).