1-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]piperidine;oxalic acid

C22H35NO5 — CID 2922263

IUPAC1-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]piperidine;oxalic acid
SMILESCCC(C)(C)c1ccc(OCCCCN2CCCCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H33NO.C2H2O4/c1-4-20(2,3)18-10-12-19(13-11-18)22-17-9-8-16-21-14-6-5-7-15-21;3-1(4)2(5)6/h10-13H,4-9,14-17H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyJHTHTQXXWVZSTL-UHFFFAOYSA-N
MW393.52 g/mol
LogP4.17
Rot. Bonds8

About 1-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]piperidine;oxalic acid

1-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]piperidine;oxalic acid (PubChem CID 2922263) has the molecular formula C22H35NO5 and a molecular weight of 393.52 g/mol. Its IUPAC name is 1-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]piperidine;oxalic acid.

Molecular Properties

Compound Name1-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]piperidine;oxalic acid
PubChem CID2922263
Molecular FormulaC22H35NO5
Molecular Weight393.52 g/mol
Exact Mass393.25
IUPAC Name1-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]piperidine;oxalic acid
SMILESCCC(C)(C)c1ccc(OCCCCN2CCCCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H33NO.C2H2O4/c1-4-20(2,3)18-10-12-19(13-11-18)22-17-9-8-16-21-14-6-5-7-15-21;3-1(4)2(5)6/h10-13H,4-9,14-17H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyJHTHTQXXWVZSTL-UHFFFAOYSA-N
XLogP4.17
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-(2-methylbutan-2-yl)phenoxy]ethyl]piperidine
CID 70865812
1-[6-(4-tert-butylphenoxy)hexyl]pyrrolidine
CID 2232435
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
oxalic acid;1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]ethanone
CID 2950389
1-[6-(4-bromophenoxy)hexyl]piperidine;oxalic acid
CID 146051025
1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid
CID 2944017
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
1-[4-(3-ethylphenoxy)butyl]piperidine;oxalic acid
CID 2922693
1-[3-(4-tert-butyl-2-methylphenoxy)propyl]piperidine;oxalic acid
CID 2923350
(3R)-3-(4-butoxyphenyl)-1-piperidin-1-ylpentan-3-ol
CID 7183676
1-[4-(4-iodophenoxy)butyl]pyrrolidine
CID 2232625
N-(2-hydroxy-2-phenylpropyl)-4-(3-piperidin-1-ylpropoxy)benzamide
CID 90935627

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]piperidine;oxalic acid?
The IUPAC name of 1-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]piperidine;oxalic acid (CID 2922263) is 1-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]piperidine;oxalic acid.
What is the SMILES notation for 1-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]piperidine;oxalic acid?
The canonical SMILES for 1-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]piperidine;oxalic acid is CCC(C)(C)c1ccc(OCCCCN2CCCCC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]piperidine;oxalic acid?
The InChIKey is JHTHTQXXWVZSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO.C2H2O4/c1-4-20(2,3)18-10-12-19(13-11-18)22-17-9-8-16-21-14-6-5-7-15-21;3-1(4)2(5)6/h10-13H,4-9,14-17H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]piperidine;oxalic acid?
1-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]piperidine;oxalic acid has a molecular weight of 393.52 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]piperidine;oxalic acid is sourced from PubChem (CID 2922263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).