3-[2-(2-piperidin-1-ium-1-ylethoxy)naphthalen-1-yl]propanoate

C20H25NO3 — CID 42203251

IUPAC3-[2-(2-piperidin-1-ium-1-ylethoxy)naphthalen-1-yl]propanoate
SMILESO=C([O-])CCc1c(OCC[NH+]2CCCCC2)ccc2ccccc12
InChIInChI=1S/C20H25NO3/c22-20(23)11-9-18-17-7-3-2-6-16(17)8-10-19(18)24-15-14-21-12-4-1-5-13-21/h2-3,6-8,10H,1,4-5,9,11-15H2,(H,22,23)
InChIKeyZLDVOJAPUYGYOL-UHFFFAOYSA-N
MW327.42 g/mol
LogP0.97
Rot. Bonds7

About 3-[2-(2-piperidin-1-ium-1-ylethoxy)naphthalen-1-yl]propanoate

3-[2-(2-piperidin-1-ium-1-ylethoxy)naphthalen-1-yl]propanoate (PubChem CID 42203251) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 3-[2-(2-piperidin-1-ium-1-ylethoxy)naphthalen-1-yl]propanoate.

Molecular Properties

Compound Name3-[2-(2-piperidin-1-ium-1-ylethoxy)naphthalen-1-yl]propanoate
PubChem CID42203251
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name3-[2-(2-piperidin-1-ium-1-ylethoxy)naphthalen-1-yl]propanoate
SMILESO=C([O-])CCc1c(OCC[NH+]2CCCCC2)ccc2ccccc12
InChIInChI=1S/C20H25NO3/c22-20(23)11-9-18-17-7-3-2-6-16(17)8-10-19(18)24-15-14-21-12-4-1-5-13-21/h2-3,6-8,10H,1,4-5,9,11-15H2,(H,22,23)
InChIKeyZLDVOJAPUYGYOL-UHFFFAOYSA-N
XLogP0.97
TPSA53.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-3-[2-[2-(azepan-1-ium-1-yl)ethoxy]naphthalen-1-yl]prop-2-enoate
CID 39102169
2-[2-(azepan-1-ium-1-yl)ethoxy]benzoate
CID 42228594
3-[4-methoxy-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]propanoate
CID 42179497
2-(2-butoxynaphthalen-1-yl)acetate
CID 7037013
1-(3-naphthalen-1-yloxypropyl)pyrrolidin-1-ium
CID 2237951
1-(4-naphthalen-1-yloxybutyl)piperidin-1-ium
CID 2057909
3-[2-[2-(2-methoxyphenoxy)ethoxy]naphthalen-1-yl]propanoic acid
CID 22681770
3-(2-ethoxynaphthalen-1-yl)propanoic acid
CID 9149906
1-(2-naphthalen-2-yloxyethyl)pyrrolidin-1-ium
CID 7446205
3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]naphthalen-1-yl]propanoic acid
CID 22683302
(Z)-3-[5-chloro-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate
CID 42250793
3-ethoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)benzoate
CID 42230796

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-piperidin-1-ium-1-ylethoxy)naphthalen-1-yl]propanoate?
The IUPAC name of 3-[2-(2-piperidin-1-ium-1-ylethoxy)naphthalen-1-yl]propanoate (CID 42203251) is 3-[2-(2-piperidin-1-ium-1-ylethoxy)naphthalen-1-yl]propanoate.
What is the SMILES notation for 3-[2-(2-piperidin-1-ium-1-ylethoxy)naphthalen-1-yl]propanoate?
The canonical SMILES for 3-[2-(2-piperidin-1-ium-1-ylethoxy)naphthalen-1-yl]propanoate is O=C([O-])CCc1c(OCC[NH+]2CCCCC2)ccc2ccccc12.
What is the InChIKey of 3-[2-(2-piperidin-1-ium-1-ylethoxy)naphthalen-1-yl]propanoate?
The InChIKey is ZLDVOJAPUYGYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c22-20(23)11-9-18-17-7-3-2-6-16(17)8-10-19(18)24-15-14-21-12-4-1-5-13-21/h2-3,6-8,10H,1,4-5,9,11-15H2,(H,22,23).
What are the key properties of 3-[2-(2-piperidin-1-ium-1-ylethoxy)naphthalen-1-yl]propanoate?
3-[2-(2-piperidin-1-ium-1-ylethoxy)naphthalen-1-yl]propanoate has a molecular weight of 327.42 g/mol, XLogP of 0.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-piperidin-1-ium-1-ylethoxy)naphthalen-1-yl]propanoate is sourced from PubChem (CID 42203251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).