1-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidine;oxalic acid

C21H33NO6 — CID 2922247

IUPAC1-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidine;oxalic acid
SMILESCc1cc(OCCOCCN2CCCCC2)cc(C(C)C)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H31NO2.C2H2O4/c1-16(2)18-13-17(3)14-19(15-18)22-12-11-21-10-9-20-7-5-4-6-8-20;3-1(4)2(5)6/h13-16H,4-12H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyURXSAYLQODUJMR-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.16
Rot. Bonds8

About 1-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidine;oxalic acid

1-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidine;oxalic acid (PubChem CID 2922247) has the molecular formula C21H33NO6 and a molecular weight of 395.50 g/mol. Its IUPAC name is 1-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidine;oxalic acid.

Molecular Properties

Compound Name1-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidine;oxalic acid
PubChem CID2922247
Molecular FormulaC21H33NO6
Molecular Weight395.50 g/mol
Exact Mass395.23
IUPAC Name1-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidine;oxalic acid
SMILESCc1cc(OCCOCCN2CCCCC2)cc(C(C)C)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H31NO2.C2H2O4/c1-16(2)18-13-17(3)14-19(15-18)22-12-11-21-10-9-20-7-5-4-6-8-20;3-1(4)2(5)6/h13-16H,4-12H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyURXSAYLQODUJMR-UHFFFAOYSA-N
XLogP3.16
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.16
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-(3-methyl-5-propan-2-ylphenoxy)ethyl]piperidine
CID 803139
(3S)-3-methyl-1-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidine
CID 2181514
1-[2-[3,5-di(propan-2-yl)phenoxy]ethyl]piperidine
CID 90706793
1-[2-(4-butan-2-ylphenoxy)ethyl]piperidine;oxalic acid
CID 2923057
1-[2-[2-(3,5-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperidine
CID 2270730
(3S)-1-[3-(3,5-dimethylphenoxy)propyl]piperidine-3-carboxylic acid
CID 93048534
(2S,6R)-2,6-dimethyl-4-[4-(3-methyl-5-propan-2-ylphenoxy)butyl]morpholine
CID 2181705
4-methyl-1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]piperidine;oxalic acid
CID 16616242
1-[2-(3-propan-2-ylphenoxy)ethyl]pyrrolidine
CID 869541
1-methyl-4-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperazine-1,4-diium
CID 2296803
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
1-[6-(4-bromophenoxy)hexyl]piperidine;oxalic acid
CID 146051025

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidine;oxalic acid?
The IUPAC name of 1-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidine;oxalic acid (CID 2922247) is 1-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidine;oxalic acid.
What is the SMILES notation for 1-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidine;oxalic acid?
The canonical SMILES for 1-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidine;oxalic acid is Cc1cc(OCCOCCN2CCCCC2)cc(C(C)C)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidine;oxalic acid?
The InChIKey is URXSAYLQODUJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO2.C2H2O4/c1-16(2)18-13-17(3)14-19(15-18)22-12-11-21-10-9-20-7-5-4-6-8-20;3-1(4)2(5)6/h13-16H,4-12H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidine;oxalic acid?
1-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidine;oxalic acid has a molecular weight of 395.50 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidine;oxalic acid is sourced from PubChem (CID 2922247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).