3-methyl-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)butanoic acid

C14H20N2O2 — CID 63777493

IUPAC3-methyl-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)butanoic acid
SMILESCC(C)C(C(=O)O)N1CCN(C)c2ccccc21
InChIInChI=1S/C14H20N2O2/c1-10(2)13(14(17)18)16-9-8-15(3)11-6-4-5-7-12(11)16/h4-7,10,13H,8-9H2,1-3H3,(H,17,18)
InChIKeyJOYGULKLSIZBEM-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.05
Rot. Bonds3

About 3-methyl-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)butanoic acid

3-methyl-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)butanoic acid (PubChem CID 63777493) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-methyl-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)butanoic acid
PubChem CID63777493
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name3-methyl-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)butanoic acid
SMILESCC(C)C(C(=O)O)N1CCN(C)c2ccccc21
InChIInChI=1S/C14H20N2O2/c1-10(2)13(14(17)18)16-9-8-15(3)11-6-4-5-7-12(11)16/h4-7,10,13H,8-9H2,1-3H3,(H,17,18)
InChIKeyJOYGULKLSIZBEM-UHFFFAOYSA-N
XLogP2.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)butanoic acid?
The IUPAC name of 3-methyl-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)butanoic acid (CID 63777493) is 3-methyl-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)butanoic acid?
The canonical SMILES for 3-methyl-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)butanoic acid is CC(C)C(C(=O)O)N1CCN(C)c2ccccc21.
What is the InChIKey of 3-methyl-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)butanoic acid?
The InChIKey is JOYGULKLSIZBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10(2)13(14(17)18)16-9-8-15(3)11-6-4-5-7-12(11)16/h4-7,10,13H,8-9H2,1-3H3,(H,17,18).
What are the key properties of 3-methyl-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)butanoic acid?
3-methyl-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)butanoic acid has a molecular weight of 248.33 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)butanoic acid is sourced from PubChem (CID 63777493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).