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

C16H24N2O3 — CID 63608700

IUPAC2-[2-(4-ethyl-3-methylpiperazin-1-yl)ethoxy]benzoic acid
SMILESCCN1CCN(CCOc2ccccc2C(=O)O)CC1C
InChIInChI=1S/C16H24N2O3/c1-3-18-9-8-17(12-13(18)2)10-11-21-15-7-5-4-6-14(15)16(19)20/h4-7,13H,3,8-12H2,1-2H3,(H,19,20)
InChIKeyCWSRXXIMXVXTNC-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.79
Rot. Bonds6

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

2-[2-(4-ethyl-3-methylpiperazin-1-yl)ethoxy]benzoic acid (PubChem CID 63608700) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-[2-(4-ethyl-3-methylpiperazin-1-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-(4-ethyl-3-methylpiperazin-1-yl)ethoxy]benzoic acid
PubChem CID63608700
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-[2-(4-ethyl-3-methylpiperazin-1-yl)ethoxy]benzoic acid
SMILESCCN1CCN(CCOc2ccccc2C(=O)O)CC1C
InChIInChI=1S/C16H24N2O3/c1-3-18-9-8-17(12-13(18)2)10-11-21-15-7-5-4-6-14(15)16(19)20/h4-7,13H,3,8-12H2,1-2H3,(H,19,20)
InChIKeyCWSRXXIMXVXTNC-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

2-[2-(2-methylthiomorpholin-4-yl)ethoxy]benzoic acid
CID 113498440
2-[2-(2-methylpiperidin-1-yl)ethoxy]benzoic acid
CID 23009931
2-[2-(3-anilinopyrrolidin-1-yl)ethoxy]benzoic acid
CID 167821181
2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzoic acid
CID 43532589
2-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
CID 63622429
2-[2-(4-benzylpiperazin-1-yl)ethoxy]benzoic acid
CID 23009919
2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propoxy]benzoic acid
CID 26582010
2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzoic acid
CID 40801831
2-[2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]ethoxy]benzoic acid
CID 102933390
2-(2-thiomorpholin-4-ylethoxy)benzoic acid
CID 43532595
2-[2-(2-ethylpyrrolidin-1-yl)ethoxy]benzoic acid
CID 60973416
1-[2-[2-[(3S)-3-methylpiperazin-1-yl]ethoxy]phenyl]propan-1-one
CID 51980530

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethyl-3-methylpiperazin-1-yl)ethoxy]benzoic acid?
The IUPAC name of 2-[2-(4-ethyl-3-methylpiperazin-1-yl)ethoxy]benzoic acid (CID 63608700) is 2-[2-(4-ethyl-3-methylpiperazin-1-yl)ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-(4-ethyl-3-methylpiperazin-1-yl)ethoxy]benzoic acid?
The canonical SMILES for 2-[2-(4-ethyl-3-methylpiperazin-1-yl)ethoxy]benzoic acid is CCN1CCN(CCOc2ccccc2C(=O)O)CC1C.
What is the InChIKey of 2-[2-(4-ethyl-3-methylpiperazin-1-yl)ethoxy]benzoic acid?
The InChIKey is CWSRXXIMXVXTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-3-18-9-8-17(12-13(18)2)10-11-21-15-7-5-4-6-14(15)16(19)20/h4-7,13H,3,8-12H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-(4-ethyl-3-methylpiperazin-1-yl)ethoxy]benzoic acid?
2-[2-(4-ethyl-3-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 2-[2-(4-ethyl-3-methylpiperazin-1-yl)ethoxy]benzoic acid is sourced from PubChem (CID 63608700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).