1-[2-[2-(2-butan-2-ylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid

C22H35NO6 — CID 2923591

IUPAC1-[2-[2-(2-butan-2-ylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid
SMILESCCC(C)c1ccccc1OCCOCCN1CCC(C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H33NO2.C2H2O4/c1-4-18(3)19-7-5-6-8-20(19)23-16-15-22-14-13-21-11-9-17(2)10-12-21;3-1(4)2(5)6/h5-8,17-18H,4,9-16H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyXVMZQQVUOCTPKY-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.48
Rot. Bonds9

About 1-[2-[2-(2-butan-2-ylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid

1-[2-[2-(2-butan-2-ylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid (PubChem CID 2923591) has the molecular formula C22H35NO6 and a molecular weight of 409.52 g/mol. Its IUPAC name is 1-[2-[2-(2-butan-2-ylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid.

Molecular Properties

Compound Name1-[2-[2-(2-butan-2-ylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid
PubChem CID2923591
Molecular FormulaC22H35NO6
Molecular Weight409.52 g/mol
Exact Mass409.25
IUPAC Name1-[2-[2-(2-butan-2-ylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid
SMILESCCC(C)c1ccccc1OCCOCCN1CCC(C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H33NO2.C2H2O4/c1-4-18(3)19-7-5-6-8-20(19)23-16-15-22-14-13-21-11-9-17(2)10-12-21;3-1(4)2(5)6/h5-8,17-18H,4,9-16H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyXVMZQQVUOCTPKY-UHFFFAOYSA-N
XLogP3.48
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.48
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-butan-2-ylphenoxy)ethyl]-4-methylpiperidine;oxalic acid
CID 2922789
1-[4-(2-butan-2-ylphenoxy)butyl]-4-methylpiperidine
CID 2924362
4-methyl-1-[2-[2-(2-propan-2-ylphenoxy)ethoxy]ethyl]piperidine
CID 40573611
4-[2-[2-(2-butan-2-ylphenoxy)ethoxy]ethyl]morpholine
CID 2923927
(3R)-1-[2-[2-[(2R)-butan-2-yl]phenoxy]ethyl]-3-methylpiperidine
CID 6544925
1-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid
CID 44828222
1-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid
CID 2924003
1-[2-[2-(2-tert-butylphenoxy)ethoxy]ethyl]-4-methylpiperidine
CID 30075978
1-[2-(2-butan-2-ylphenoxy)ethyl]piperazine
CID 2943811
2-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
CID 63622429
1-[2-[2-(2-chloro-6-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid
CID 2888311
4-methyl-1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]piperidine;oxalic acid
CID 16616242

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-butan-2-ylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid?
The IUPAC name of 1-[2-[2-(2-butan-2-ylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid (CID 2923591) is 1-[2-[2-(2-butan-2-ylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid.
What is the SMILES notation for 1-[2-[2-(2-butan-2-ylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid?
The canonical SMILES for 1-[2-[2-(2-butan-2-ylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid is CCC(C)c1ccccc1OCCOCCN1CCC(C)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-[2-(2-butan-2-ylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid?
The InChIKey is XVMZQQVUOCTPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO2.C2H2O4/c1-4-18(3)19-7-5-6-8-20(19)23-16-15-22-14-13-21-11-9-17(2)10-12-21;3-1(4)2(5)6/h5-8,17-18H,4,9-16H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-[2-(2-butan-2-ylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid?
1-[2-[2-(2-butan-2-ylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid has a molecular weight of 409.52 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-butan-2-ylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid is sourced from PubChem (CID 2923591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).