4-[2-(2,4-dimethylpiperidin-1-yl)ethoxy]benzoic acid

C16H23NO3 — CID 62332504

IUPAC4-[2-(2,4-dimethylpiperidin-1-yl)ethoxy]benzoic acid
SMILESCC1CCN(CCOc2ccc(C(=O)O)cc2)C(C)C1
InChIInChI=1S/C16H23NO3/c1-12-7-8-17(13(2)11-12)9-10-20-15-5-3-14(4-6-15)16(18)19/h3-6,12-13H,7-11H2,1-2H3,(H,18,19)
InChIKeyIMQOVSMKHTXVOZ-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.88
Rot. Bonds5

About 4-[2-(2,4-dimethylpiperidin-1-yl)ethoxy]benzoic acid

4-[2-(2,4-dimethylpiperidin-1-yl)ethoxy]benzoic acid (PubChem CID 62332504) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-[2-(2,4-dimethylpiperidin-1-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(2,4-dimethylpiperidin-1-yl)ethoxy]benzoic acid
PubChem CID62332504
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-[2-(2,4-dimethylpiperidin-1-yl)ethoxy]benzoic acid
SMILESCC1CCN(CCOc2ccc(C(=O)O)cc2)C(C)C1
InChIInChI=1S/C16H23NO3/c1-12-7-8-17(13(2)11-12)9-10-20-15-5-3-14(4-6-15)16(18)19/h3-6,12-13H,7-11H2,1-2H3,(H,18,19)
InChIKeyIMQOVSMKHTXVOZ-UHFFFAOYSA-N
XLogP2.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]propoxy]benzoic acid
CID 67234518
4-[2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethoxy]benzoic acid
CID 62889995
[3-[2-(2,4-dimethylpiperidin-1-yl)ethoxy]phenyl]methanamine
CID 62331368
4-[2-[(3-methylcyclohexyl)amino]ethoxy]benzoic acid
CID 103237686
1-[3-[2-(2,4-dimethylpiperidin-1-yl)ethoxy]phenyl]-N-methylmethanamine
CID 62430706
1-[2-(3,5-dimethylphenoxy)ethyl]-4-methylpiperidine-2-carboxylic acid
CID 114426275
2,4-dimethyl-1-[2-(4-methylphenoxy)ethyl]pyrrolidine
CID 142818530
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
1-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]ethanone
CID 7380342
4-[3-(4-aminopiperidin-1-yl)propoxy]benzoic acid
CID 129300145
4-[(3-methylcyclohexyl)methoxy]benzoic acid
CID 114197046
4-(2,4-dimethylpiperidin-1-yl)-1-(4-fluorophenyl)butan-1-one
CID 62330528

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dimethylpiperidin-1-yl)ethoxy]benzoic acid?
The IUPAC name of 4-[2-(2,4-dimethylpiperidin-1-yl)ethoxy]benzoic acid (CID 62332504) is 4-[2-(2,4-dimethylpiperidin-1-yl)ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-(2,4-dimethylpiperidin-1-yl)ethoxy]benzoic acid?
The canonical SMILES for 4-[2-(2,4-dimethylpiperidin-1-yl)ethoxy]benzoic acid is CC1CCN(CCOc2ccc(C(=O)O)cc2)C(C)C1.
What is the InChIKey of 4-[2-(2,4-dimethylpiperidin-1-yl)ethoxy]benzoic acid?
The InChIKey is IMQOVSMKHTXVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12-7-8-17(13(2)11-12)9-10-20-15-5-3-14(4-6-15)16(18)19/h3-6,12-13H,7-11H2,1-2H3,(H,18,19).
What are the key properties of 4-[2-(2,4-dimethylpiperidin-1-yl)ethoxy]benzoic acid?
4-[2-(2,4-dimethylpiperidin-1-yl)ethoxy]benzoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dimethylpiperidin-1-yl)ethoxy]benzoic acid is sourced from PubChem (CID 62332504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).