3-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]propanoic acid

C17H25NO2 — CID 84758629

IUPAC3-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]propanoic acid
SMILESCCC1CCCCN1Cc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C17H25NO2/c1-2-16-5-3-4-12-18(16)13-15-8-6-14(7-9-15)10-11-17(19)20/h6-9,16H,2-5,10-13H2,1H3,(H,19,20)
InChIKeyNJULGUVNLZGAAY-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.47
Rot. Bonds6

About 3-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]propanoic acid

3-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]propanoic acid (PubChem CID 84758629) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 3-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]propanoic acid
PubChem CID84758629
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name3-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]propanoic acid
SMILESCCC1CCCCN1Cc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C17H25NO2/c1-2-16-5-3-4-12-18(16)13-15-8-6-14(7-9-15)10-11-17(19)20/h6-9,16H,2-5,10-13H2,1H3,(H,19,20)
InChIKeyNJULGUVNLZGAAY-UHFFFAOYSA-N
XLogP3.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-[(2-ethylpiperidin-1-yl)methyl]phenyl]propanoic acid
CID 84758596
[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]methanol
CID 83794056
(2S)-1-[(4-bromophenyl)methyl]-2-ethylpiperidine
CID 95356235
[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 54970475
2-[2-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 82032241
3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-2-yl]propanoic acid
CID 106818951
2-[1-[(4-chlorophenyl)methyl]piperidin-2-yl]acetic acid
CID 54899444
2-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82032323
2-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]acetic acid
CID 54899816
2-[4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]acetic acid
CID 105345630
4-[(2-ethylpyrrolidin-1-yl)methyl]aniline
CID 59299936
4-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]benzoic acid
CID 82071367

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]propanoic acid (CID 84758629) is 3-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]propanoic acid is CCC1CCCCN1Cc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]propanoic acid?
The InChIKey is NJULGUVNLZGAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-2-16-5-3-4-12-18(16)13-15-8-6-14(7-9-15)10-11-17(19)20/h6-9,16H,2-5,10-13H2,1H3,(H,19,20).
What are the key properties of 3-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]propanoic acid?
3-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]propanoic acid has a molecular weight of 275.39 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 84758629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).