3,5-dimethyl-1-[2-[2-(3-phenoxyphenoxy)ethoxy]ethyl]piperidine;oxalic acid

C25H33NO7 — CID 2935913

IUPAC3,5-dimethyl-1-[2-[2-(3-phenoxyphenoxy)ethoxy]ethyl]piperidine;oxalic acid
SMILESCC1CC(C)CN(CCOCCOc2cccc(Oc3ccccc3)c2)C1.O=C(O)C(=O)O
InChIInChI=1S/C23H31NO3.C2H2O4/c1-19-15-20(2)18-24(17-19)11-12-25-13-14-26-22-9-6-10-23(16-22)27-21-7-4-3-5-8-21;3-1(4)2(5)6/h3-10,16,19-20H,11-15,17-18H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyVCHWZXQAFKNAQT-UHFFFAOYSA-N
MW459.54 g/mol
LogP4.01
Rot. Bonds9

About 3,5-dimethyl-1-[2-[2-(3-phenoxyphenoxy)ethoxy]ethyl]piperidine;oxalic acid

3,5-dimethyl-1-[2-[2-(3-phenoxyphenoxy)ethoxy]ethyl]piperidine;oxalic acid (PubChem CID 2935913) has the molecular formula C25H33NO7 and a molecular weight of 459.54 g/mol. Its IUPAC name is 3,5-dimethyl-1-[2-[2-(3-phenoxyphenoxy)ethoxy]ethyl]piperidine;oxalic acid.

Molecular Properties

Compound Name3,5-dimethyl-1-[2-[2-(3-phenoxyphenoxy)ethoxy]ethyl]piperidine;oxalic acid
PubChem CID2935913
Molecular FormulaC25H33NO7
Molecular Weight459.54 g/mol
Exact Mass459.23
IUPAC Name3,5-dimethyl-1-[2-[2-(3-phenoxyphenoxy)ethoxy]ethyl]piperidine;oxalic acid
SMILESCC1CC(C)CN(CCOCCOc2cccc(Oc3ccccc3)c2)C1.O=C(O)C(=O)O
InChIInChI=1S/C23H31NO3.C2H2O4/c1-19-15-20(2)18-24(17-19)11-12-25-13-14-26-22-9-6-10-23(16-22)27-21-7-4-3-5-8-21;3-1(4)2(5)6/h3-10,16,19-20H,11-15,17-18H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyVCHWZXQAFKNAQT-UHFFFAOYSA-N
XLogP4.01
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-methoxyphenoxy)ethoxy]ethyl]-3,5-dimethylpiperidine;oxalic acid
CID 2934230
4-[2-[2-(3-ethylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholine;oxalic acid
CID 2934633
(2S,6S)-2,6-dimethyl-4-[2-(3-phenoxyphenoxy)ethyl]morpholine
CID 887587
1-[3-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]phenyl]ethanone
CID 7394006
3,5-dimethyl-1-(2-naphthalen-1-yloxyethyl)piperidine;oxalic acid
CID 2924114
4-[2-(3-ethoxyphenoxy)ethyl]-2,6-dimethylmorpholine;oxalic acid
CID 2934905
1-[3-[2-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethoxy]ethoxy]phenyl]ethanone
CID 7379667
(3R,5S)-1-[2-[2-(2-ethoxyphenoxy)ethoxy]ethyl]-3,5-dimethylpiperidine
CID 2300152
[3-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]phenyl]methanamine
CID 43253572
2-[2-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]ethoxy]benzaldehyde;hydrochloride
CID 2993790
1-[2-[2-(2,3-dimethylphenoxy)ethoxy]ethyl]-3,5-dimethylpiperidine
CID 2934238
N-[[3-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]phenyl]methyl]ethanamine
CID 62423065

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[2-[2-(3-phenoxyphenoxy)ethoxy]ethyl]piperidine;oxalic acid?
The IUPAC name of 3,5-dimethyl-1-[2-[2-(3-phenoxyphenoxy)ethoxy]ethyl]piperidine;oxalic acid (CID 2935913) is 3,5-dimethyl-1-[2-[2-(3-phenoxyphenoxy)ethoxy]ethyl]piperidine;oxalic acid.
What is the SMILES notation for 3,5-dimethyl-1-[2-[2-(3-phenoxyphenoxy)ethoxy]ethyl]piperidine;oxalic acid?
The canonical SMILES for 3,5-dimethyl-1-[2-[2-(3-phenoxyphenoxy)ethoxy]ethyl]piperidine;oxalic acid is CC1CC(C)CN(CCOCCOc2cccc(Oc3ccccc3)c2)C1.O=C(O)C(=O)O.
What is the InChIKey of 3,5-dimethyl-1-[2-[2-(3-phenoxyphenoxy)ethoxy]ethyl]piperidine;oxalic acid?
The InChIKey is VCHWZXQAFKNAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3.C2H2O4/c1-19-15-20(2)18-24(17-19)11-12-25-13-14-26-22-9-6-10-23(16-22)27-21-7-4-3-5-8-21;3-1(4)2(5)6/h3-10,16,19-20H,11-15,17-18H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 3,5-dimethyl-1-[2-[2-(3-phenoxyphenoxy)ethoxy]ethyl]piperidine;oxalic acid?
3,5-dimethyl-1-[2-[2-(3-phenoxyphenoxy)ethoxy]ethyl]piperidine;oxalic acid has a molecular weight of 459.54 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[2-[2-(3-phenoxyphenoxy)ethoxy]ethyl]piperidine;oxalic acid is sourced from PubChem (CID 2935913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).