2-[3-(2,6-dimethylpiperidin-1-yl)propoxy]benzoic acid

C17H25NO3 — CID 22682087

IUPAC2-[3-(2,6-dimethylpiperidin-1-yl)propoxy]benzoic acid
SMILESCC1CCCC(C)N1CCCOc1ccccc1C(=O)O
InChIInChI=1S/C17H25NO3/c1-13-7-5-8-14(2)18(13)11-6-12-21-16-10-4-3-9-15(16)17(19)20/h3-4,9-10,13-14H,5-8,11-12H2,1-2H3,(H,19,20)
InChIKeyHIVRBQXTCBWUSB-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.42
Rot. Bonds6

About 2-[3-(2,6-dimethylpiperidin-1-yl)propoxy]benzoic acid

2-[3-(2,6-dimethylpiperidin-1-yl)propoxy]benzoic acid (PubChem CID 22682087) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[3-(2,6-dimethylpiperidin-1-yl)propoxy]benzoic acid.

Molecular Properties

Compound Name2-[3-(2,6-dimethylpiperidin-1-yl)propoxy]benzoic acid
PubChem CID22682087
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-[3-(2,6-dimethylpiperidin-1-yl)propoxy]benzoic acid
SMILESCC1CCCC(C)N1CCCOc1ccccc1C(=O)O
InChIInChI=1S/C17H25NO3/c1-13-7-5-8-14(2)18(13)11-6-12-21-16-10-4-3-9-15(16)17(19)20/h3-4,9-10,13-14H,5-8,11-12H2,1-2H3,(H,19,20)
InChIKeyHIVRBQXTCBWUSB-UHFFFAOYSA-N
XLogP3.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-methylpiperidin-1-yl)ethoxy]benzoic acid
CID 23009931
2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzoic acid
CID 40801831
2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propoxy]benzoic acid
CID 26582010
2-[(2-methylpiperidin-1-yl)methoxy]benzoic acid
CID 20986481
2-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
CID 63622429
2-(2-cyclobutyloxyethoxy)benzoic acid
CID 62115794
2-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid
CID 22683833
2-[2-(2-ethylpyrrolidin-1-yl)ethoxy]benzoic acid
CID 60973416
2-[2-(2-methyl-2,3-dihydroindol-1-yl)ethoxy]benzoic acid
CID 20991558
2-[2-(4-ethyl-3-methylpiperazin-1-yl)ethoxy]benzoic acid
CID 63608700
2,5-dimethyl-1-(3-phenoxypropyl)pyrrolidine
CID 123293615
2-butoxybenzoic acid;carbonic acid
CID 137455653

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-dimethylpiperidin-1-yl)propoxy]benzoic acid?
The IUPAC name of 2-[3-(2,6-dimethylpiperidin-1-yl)propoxy]benzoic acid (CID 22682087) is 2-[3-(2,6-dimethylpiperidin-1-yl)propoxy]benzoic acid.
What is the SMILES notation for 2-[3-(2,6-dimethylpiperidin-1-yl)propoxy]benzoic acid?
The canonical SMILES for 2-[3-(2,6-dimethylpiperidin-1-yl)propoxy]benzoic acid is CC1CCCC(C)N1CCCOc1ccccc1C(=O)O.
What is the InChIKey of 2-[3-(2,6-dimethylpiperidin-1-yl)propoxy]benzoic acid?
The InChIKey is HIVRBQXTCBWUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-13-7-5-8-14(2)18(13)11-6-12-21-16-10-4-3-9-15(16)17(19)20/h3-4,9-10,13-14H,5-8,11-12H2,1-2H3,(H,19,20).
What are the key properties of 2-[3-(2,6-dimethylpiperidin-1-yl)propoxy]benzoic acid?
2-[3-(2,6-dimethylpiperidin-1-yl)propoxy]benzoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-dimethylpiperidin-1-yl)propoxy]benzoic acid is sourced from PubChem (CID 22682087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).