3-[2-(3-ethyl-4-methylpiperazin-1-yl)ethoxy]benzoic acid

C16H24N2O3 — CID 63609414

IUPAC3-[2-(3-ethyl-4-methylpiperazin-1-yl)ethoxy]benzoic acid
SMILESCCC1CN(CCOc2cccc(C(=O)O)c2)CCN1C
InChIInChI=1S/C16H24N2O3/c1-3-14-12-18(8-7-17(14)2)9-10-21-15-6-4-5-13(11-15)16(19)20/h4-6,11,14H,3,7-10,12H2,1-2H3,(H,19,20)
InChIKeyJFYQEXSNTPXKHI-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.79
Rot. Bonds6

About 3-[2-(3-ethyl-4-methylpiperazin-1-yl)ethoxy]benzoic acid

3-[2-(3-ethyl-4-methylpiperazin-1-yl)ethoxy]benzoic acid (PubChem CID 63609414) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[2-(3-ethyl-4-methylpiperazin-1-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(3-ethyl-4-methylpiperazin-1-yl)ethoxy]benzoic acid
PubChem CID63609414
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-[2-(3-ethyl-4-methylpiperazin-1-yl)ethoxy]benzoic acid
SMILESCCC1CN(CCOc2cccc(C(=O)O)c2)CCN1C
InChIInChI=1S/C16H24N2O3/c1-3-14-12-18(8-7-17(14)2)9-10-21-15-6-4-5-13(11-15)16(19)20/h4-6,11,14H,3,7-10,12H2,1-2H3,(H,19,20)
InChIKeyJFYQEXSNTPXKHI-UHFFFAOYSA-N
XLogP1.79
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]benzoic acid
CID 79188544
3-[2-(3-fluoropyrrolidin-1-yl)ethoxy]benzoic acid
CID 77441688
3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethoxy]benzoic acid
CID 114679124
3-[2-(3-methyl-4-oxopiperidin-1-yl)ethoxy]benzoic acid
CID 114501202
3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid
CID 102823660
3-[2-(3-hydroxypiperidin-1-yl)ethoxy]benzoic acid
CID 61434873
3-[2-(3-aminopiperidin-1-yl)ethoxy]benzoic acid
CID 61403557
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]benzoic acid
CID 79929384
3-[2-(4-ethyl-4-hydroxypiperidin-1-yl)ethoxy]benzoic acid
CID 136550595
3-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
CID 63624650
3-[2-[4-(methoxymethyl)piperidin-1-yl]ethoxy]benzoic acid
CID 63971546

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-ethyl-4-methylpiperazin-1-yl)ethoxy]benzoic acid?
The IUPAC name of 3-[2-(3-ethyl-4-methylpiperazin-1-yl)ethoxy]benzoic acid (CID 63609414) is 3-[2-(3-ethyl-4-methylpiperazin-1-yl)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(3-ethyl-4-methylpiperazin-1-yl)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-(3-ethyl-4-methylpiperazin-1-yl)ethoxy]benzoic acid is CCC1CN(CCOc2cccc(C(=O)O)c2)CCN1C.
What is the InChIKey of 3-[2-(3-ethyl-4-methylpiperazin-1-yl)ethoxy]benzoic acid?
The InChIKey is JFYQEXSNTPXKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-3-14-12-18(8-7-17(14)2)9-10-21-15-6-4-5-13(11-15)16(19)20/h4-6,11,14H,3,7-10,12H2,1-2H3,(H,19,20).
What are the key properties of 3-[2-(3-ethyl-4-methylpiperazin-1-yl)ethoxy]benzoic acid?
3-[2-(3-ethyl-4-methylpiperazin-1-yl)ethoxy]benzoic acid has a molecular weight of 292.38 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-ethyl-4-methylpiperazin-1-yl)ethoxy]benzoic acid is sourced from PubChem (CID 63609414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).