3-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethoxy]benzoic acid

C14H16N2O5 — CID 79937643

IUPAC3-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethoxy]benzoic acid
SMILESCN1CC(=O)N(CCOc2cccc(C(=O)O)c2)CC1=O
InChIInChI=1S/C14H16N2O5/c1-15-8-13(18)16(9-12(15)17)5-6-21-11-4-2-3-10(7-11)14(19)20/h2-4,7H,5-6,8-9H2,1H3,(H,19,20)
InChIKeyIMCHXBMSYCBLEF-UHFFFAOYSA-N
MW292.29 g/mol
LogP0.06
Rot. Bonds5

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

3-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethoxy]benzoic acid (PubChem CID 79937643) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 3-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethoxy]benzoic acid
PubChem CID79937643
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name3-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethoxy]benzoic acid
SMILESCN1CC(=O)N(CCOc2cccc(C(=O)O)c2)CC1=O
InChIInChI=1S/C14H16N2O5/c1-15-8-13(18)16(9-12(15)17)5-6-21-11-4-2-3-10(7-11)14(19)20/h2-4,7H,5-6,8-9H2,1H3,(H,19,20)
InChIKeyIMCHXBMSYCBLEF-UHFFFAOYSA-N
XLogP0.06
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(2-oxo-4-propylpyrrolidin-1-yl)ethoxy]benzoic acid
CID 104511108
3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzoic acid
CID 66085716
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]benzoic acid
CID 79188544
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-(4-ethyl-4-hydroxypiperidin-1-yl)ethoxy]benzoic acid
CID 136550595
3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzoic acid
CID 62923349
N-(1-methylcyclobutyl)-3-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide
CID 46969344
3-[2-(3-fluoropyrrolidin-1-yl)ethoxy]benzoic acid
CID 77441688
3-[2-(5-methyl-2-oxopyrimidin-1-yl)ethoxy]benzoic acid
CID 63205932
3-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
CID 63624650

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethoxy]benzoic acid?
The IUPAC name of 3-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethoxy]benzoic acid (CID 79937643) is 3-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethoxy]benzoic acid is CN1CC(=O)N(CCOc2cccc(C(=O)O)c2)CC1=O.
What is the InChIKey of 3-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethoxy]benzoic acid?
The InChIKey is IMCHXBMSYCBLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-15-8-13(18)16(9-12(15)17)5-6-21-11-4-2-3-10(7-11)14(19)20/h2-4,7H,5-6,8-9H2,1H3,(H,19,20).
What are the key properties of 3-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethoxy]benzoic acid?
3-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethoxy]benzoic acid has a molecular weight of 292.29 g/mol, XLogP of 0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethoxy]benzoic acid is sourced from PubChem (CID 79937643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).