3-[butan-2-yl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid

C20H21N3O2 — CID 50991024

IUPAC3-[butan-2-yl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid
SMILESCCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIInChI=1S/C20H21N3O2/c1-4-13(2)23(3)19-18(14-8-6-5-7-9-14)21-16-11-10-15(20(24)25)12-17(16)22-19/h5-13H,4H2,1-3H3,(H,24,25)
InChIKeyLTZGWNSNJBIENC-UHFFFAOYSA-N
MW335.41 g/mol
LogP4.23
Rot. Bonds5

About 3-[butan-2-yl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid

3-[butan-2-yl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid (PubChem CID 50991024) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-[butan-2-yl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-[butan-2-yl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid
PubChem CID50991024
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name3-[butan-2-yl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid
SMILESCCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIInChI=1S/C20H21N3O2/c1-4-13(2)23(3)19-18(14-8-6-5-7-9-14)21-16-11-10-15(20(24)25)12-17(16)22-19/h5-13H,4H2,1-3H3,(H,24,25)
InChIKeyLTZGWNSNJBIENC-UHFFFAOYSA-N
XLogP4.23
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[butan-2-yl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid?
The IUPAC name of 3-[butan-2-yl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid (CID 50991024) is 3-[butan-2-yl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-[butan-2-yl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid?
The canonical SMILES for 3-[butan-2-yl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid is CCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1.
What is the InChIKey of 3-[butan-2-yl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid?
The InChIKey is LTZGWNSNJBIENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-4-13(2)23(3)19-18(14-8-6-5-7-9-14)21-16-11-10-15(20(24)25)12-17(16)22-19/h5-13H,4H2,1-3H3,(H,24,25).
What are the key properties of 3-[butan-2-yl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid?
3-[butan-2-yl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid has a molecular weight of 335.41 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butan-2-yl(methyl)amino]-2-phenylquinoxaline-6-carboxylic acid is sourced from PubChem (CID 50991024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).