2-[[6-(3-piperidin-4-ylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]acetic acid

C20H29NO4 — CID 23377825

IUPAC2-[[6-(3-piperidin-4-ylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]acetic acid
SMILESO=C(O)COC1CCc2cc(OCCCC3CCNCC3)ccc2C1
InChIInChI=1S/C20H29NO4/c22-20(23)14-25-19-6-4-16-12-18(5-3-17(16)13-19)24-11-1-2-15-7-9-21-10-8-15/h3,5,12,15,19,21H,1-2,4,6-11,13-14H2,(H,22,23)
InChIKeyBQNFLFRAIMGRFQ-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.80
Rot. Bonds8

About 2-[[6-(3-piperidin-4-ylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]acetic acid

2-[[6-(3-piperidin-4-ylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]acetic acid (PubChem CID 23377825) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-[[6-(3-piperidin-4-ylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[6-(3-piperidin-4-ylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]acetic acid
PubChem CID23377825
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name2-[[6-(3-piperidin-4-ylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]acetic acid
SMILESO=C(O)COC1CCc2cc(OCCCC3CCNCC3)ccc2C1
InChIInChI=1S/C20H29NO4/c22-20(23)14-25-19-6-4-16-12-18(5-3-17(16)13-19)24-11-1-2-15-7-9-21-10-8-15/h3,5,12,15,19,21H,1-2,4,6-11,13-14H2,(H,22,23)
InChIKeyBQNFLFRAIMGRFQ-UHFFFAOYSA-N
XLogP2.80
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-piperidin-4-ylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]acetic acid?
The IUPAC name of 2-[[6-(3-piperidin-4-ylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]acetic acid (CID 23377825) is 2-[[6-(3-piperidin-4-ylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[6-(3-piperidin-4-ylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]acetic acid?
The canonical SMILES for 2-[[6-(3-piperidin-4-ylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]acetic acid is O=C(O)COC1CCc2cc(OCCCC3CCNCC3)ccc2C1.
What is the InChIKey of 2-[[6-(3-piperidin-4-ylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]acetic acid?
The InChIKey is BQNFLFRAIMGRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c22-20(23)14-25-19-6-4-16-12-18(5-3-17(16)13-19)24-11-1-2-15-7-9-21-10-8-15/h3,5,12,15,19,21H,1-2,4,6-11,13-14H2,(H,22,23).
What are the key properties of 2-[[6-(3-piperidin-4-ylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]acetic acid?
2-[[6-(3-piperidin-4-ylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]acetic acid has a molecular weight of 347.46 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3-piperidin-4-ylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]acetic acid is sourced from PubChem (CID 23377825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).