3-[4-methoxy-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]propanoate

C17H25NO4 — CID 42179497

IUPAC3-[4-methoxy-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]propanoate
SMILESCOc1ccc(CCC(=O)[O-])c(OCC[NH+]2CCCCC2)c1
InChIInChI=1S/C17H25NO4/c1-21-15-7-5-14(6-8-17(19)20)16(13-15)22-12-11-18-9-3-2-4-10-18/h5,7,13H,2-4,6,8-12H2,1H3,(H,19,20)
InChIKeyITTVVZYRVGGEOQ-UHFFFAOYSA-N
MW307.39 g/mol
LogP-0.17
Rot. Bonds8

About 3-[4-methoxy-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]propanoate

3-[4-methoxy-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]propanoate (PubChem CID 42179497) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 3-[4-methoxy-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]propanoate.

Molecular Properties

Compound Name3-[4-methoxy-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]propanoate
PubChem CID42179497
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name3-[4-methoxy-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]propanoate
SMILESCOc1ccc(CCC(=O)[O-])c(OCC[NH+]2CCCCC2)c1
InChIInChI=1S/C17H25NO4/c1-21-15-7-5-14(6-8-17(19)20)16(13-15)22-12-11-18-9-3-2-4-10-18/h5,7,13H,2-4,6,8-12H2,1H3,(H,19,20)
InChIKeyITTVVZYRVGGEOQ-UHFFFAOYSA-N
XLogP-0.17
TPSA63.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(2-piperidin-1-ium-1-ylethoxy)naphthalen-1-yl]propanoate
CID 42203251
3-[2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]propanoic acid
CID 20988529
3-[4-methoxy-2-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid
CID 22687548
2-[2-(azepan-1-ium-1-yl)ethoxy]benzoate
CID 42228594
3-(4-methoxy-2-phenylmethoxyphenyl)propanoic acid
CID 71348441
3-[2-(hydroxymethyl)-5-methoxyphenoxy]-N,N-dimethylpropanamide
CID 61269047
1-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]pyrrolidin-1-ium
CID 2296721
3-ethoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)benzoate
CID 42230796
3-(5-methoxy-1-benzofuran-3-yl)propanoate
CID 6921490
3-[2-(aminomethyl)-5-methoxyphenoxy]-N,N-dimethylpropanamide
CID 61269630
3-(2-piperidin-1-ium-1-ylethoxy)benzoate
CID 42258988
3-methoxy-4-(2-piperidin-1-ium-1-ylethoxy)benzaldehyde
CID 7446860

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]propanoate?
The IUPAC name of 3-[4-methoxy-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]propanoate (CID 42179497) is 3-[4-methoxy-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]propanoate.
What is the SMILES notation for 3-[4-methoxy-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]propanoate?
The canonical SMILES for 3-[4-methoxy-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]propanoate is COc1ccc(CCC(=O)[O-])c(OCC[NH+]2CCCCC2)c1.
What is the InChIKey of 3-[4-methoxy-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]propanoate?
The InChIKey is ITTVVZYRVGGEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-21-15-7-5-14(6-8-17(19)20)16(13-15)22-12-11-18-9-3-2-4-10-18/h5,7,13H,2-4,6,8-12H2,1H3,(H,19,20).
What are the key properties of 3-[4-methoxy-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]propanoate?
3-[4-methoxy-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]propanoate has a molecular weight of 307.39 g/mol, XLogP of -0.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]propanoate is sourced from PubChem (CID 42179497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).