3,5-dimethyl-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzoic acid

C17H25NO3 — CID 107912359

IUPAC3,5-dimethyl-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1OCCC1CCCCN1C
InChIInChI=1S/C17H25NO3/c1-12-10-14(17(19)20)11-13(2)16(12)21-9-7-15-6-4-5-8-18(15)3/h10-11,15H,4-9H2,1-3H3,(H,19,20)
InChIKeyAUHLBKRDTWDSPD-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.25
Rot. Bonds5

About 3,5-dimethyl-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzoic acid

3,5-dimethyl-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzoic acid (PubChem CID 107912359) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3,5-dimethyl-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzoic acid
PubChem CID107912359
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3,5-dimethyl-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1OCCC1CCCCN1C
InChIInChI=1S/C17H25NO3/c1-12-10-14(17(19)20)11-13(2)16(12)21-9-7-15-6-4-5-8-18(15)3/h10-11,15H,4-9H2,1-3H3,(H,19,20)
InChIKeyAUHLBKRDTWDSPD-UHFFFAOYSA-N
XLogP3.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3,5-dimethyl-4-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]ethanamine
CID 107913173
3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid
CID 102823660
1-methyl-2-(2-phenoxyethyl)piperidine
CID 23339547
2,4-dimethyl-3-[2-(1-methylpiperidin-2-yl)ethoxy]aniline
CID 107910970
6-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyridine-3-carboxylic acid
CID 61101138
4-(cyclohexylmethoxy)-3,5-dimethylbenzoic acid
CID 43117999
1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]ethanone
CID 61100979
1-[3-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]ethanone
CID 79168162
2-(1-methylpiperidin-2-yl)ethyl 5-amino-2,4-dimethylbenzoate
CID 107913432
3-chloro-5-methoxy-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzaldehyde
CID 107912338
1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyrazole-4-carboxylic acid
CID 55243865
1-[4-methoxy-2-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]ethanone
CID 103801800

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzoic acid?
The IUPAC name of 3,5-dimethyl-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzoic acid (CID 107912359) is 3,5-dimethyl-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzoic acid.
What is the SMILES notation for 3,5-dimethyl-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzoic acid?
The canonical SMILES for 3,5-dimethyl-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzoic acid is Cc1cc(C(=O)O)cc(C)c1OCCC1CCCCN1C.
What is the InChIKey of 3,5-dimethyl-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzoic acid?
The InChIKey is AUHLBKRDTWDSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12-10-14(17(19)20)11-13(2)16(12)21-9-7-15-6-4-5-8-18(15)3/h10-11,15H,4-9H2,1-3H3,(H,19,20).
What are the key properties of 3,5-dimethyl-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzoic acid?
3,5-dimethyl-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzoic acid is sourced from PubChem (CID 107912359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).