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

C17H25NO3 — CID 63067439

IUPAC3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzoic acid
SMILESCC1CCCN(CCCOc2cccc(C(=O)O)c2)C1C
InChIInChI=1S/C17H25NO3/c1-13-6-4-9-18(14(13)2)10-5-11-21-16-8-3-7-15(12-16)17(19)20/h3,7-8,12-14H,4-6,9-11H2,1-2H3,(H,19,20)
InChIKeyDLBXSCFPPQPSPR-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.27
Rot. Bonds6

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

3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzoic acid (PubChem CID 63067439) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzoic acid.

Molecular Properties

Compound Name3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzoic acid
PubChem CID63067439
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzoic acid
SMILESCC1CCCN(CCCOc2cccc(C(=O)O)c2)C1C
InChIInChI=1S/C17H25NO3/c1-13-6-4-9-18(14(13)2)10-5-11-21-16-8-3-7-15(12-16)17(19)20/h3,7-8,12-14H,4-6,9-11H2,1-2H3,(H,19,20)
InChIKeyDLBXSCFPPQPSPR-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
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

3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzenecarbothioamide
CID 62123024
3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzonitrile
CID 62123740
3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid
CID 102823660
3-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid
CID 107072339
3-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
CID 63624650
3-[2-(2,3-dimethylpiperidin-1-yl)ethoxy]benzonitrile
CID 62123204
3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]benzoic acid
CID 79188544
3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethoxy]benzoic acid
CID 114679124
methyl (2R)-1-[3-(3-cyanophenoxy)propyl]pyrrolidine-2-carboxylate
CID 97062500
1-[3-(3-methoxyphenoxy)propyl]piperidine-2-carboxylic acid
CID 82224106
3-[3-[(3-methyloxetan-2-yl)methoxy]propoxy]benzoic acid
CID 176896238
3-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 63073270

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzoic acid?
The IUPAC name of 3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzoic acid (CID 63067439) is 3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzoic acid.
What is the SMILES notation for 3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzoic acid?
The canonical SMILES for 3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzoic acid is CC1CCCN(CCCOc2cccc(C(=O)O)c2)C1C.
What is the InChIKey of 3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzoic acid?
The InChIKey is DLBXSCFPPQPSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-13-6-4-9-18(14(13)2)10-5-11-21-16-8-3-7-15(12-16)17(19)20/h3,7-8,12-14H,4-6,9-11H2,1-2H3,(H,19,20).
What are the key properties of 3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzoic acid?
3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzoic acid is sourced from PubChem (CID 63067439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).