3-[[(2R)-butan-2-yl]-methylamino]-2-phenylquinoxaline-6-carboxylic acid

C20H21N3O2 — CID 50991211

IUPAC3-[[(2R)-butan-2-yl]-methylamino]-2-phenylquinoxaline-6-carboxylic acid
SMILESCC[C@@H](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)/t13-/m1/s1
InChIKeyLTZGWNSNJBIENC-CYBMUJFWSA-N
MW335.41 g/mol
LogP4.23
Rot. Bonds5

About 3-[[(2R)-butan-2-yl]-methylamino]-2-phenylquinoxaline-6-carboxylic acid

3-[[(2R)-butan-2-yl]-methylamino]-2-phenylquinoxaline-6-carboxylic acid (PubChem CID 50991211) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-[[(2R)-butan-2-yl]-methylamino]-2-phenylquinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-[[(2R)-butan-2-yl]-methylamino]-2-phenylquinoxaline-6-carboxylic acid
PubChem CID50991211
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name3-[[(2R)-butan-2-yl]-methylamino]-2-phenylquinoxaline-6-carboxylic acid
SMILESCC[C@@H](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)/t13-/m1/s1
InChIKeyLTZGWNSNJBIENC-CYBMUJFWSA-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

Analyze 3-[[(2R)-butan-2-yl]-methylamino]-2-phenylquinoxaline-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-butan-2-yl]-methylamino]-2-phenylquinoxaline-6-carboxylic acid?
The IUPAC name of 3-[[(2R)-butan-2-yl]-methylamino]-2-phenylquinoxaline-6-carboxylic acid (CID 50991211) is 3-[[(2R)-butan-2-yl]-methylamino]-2-phenylquinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-[[(2R)-butan-2-yl]-methylamino]-2-phenylquinoxaline-6-carboxylic acid?
The canonical SMILES for 3-[[(2R)-butan-2-yl]-methylamino]-2-phenylquinoxaline-6-carboxylic acid is CC[C@@H](C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1.
What is the InChIKey of 3-[[(2R)-butan-2-yl]-methylamino]-2-phenylquinoxaline-6-carboxylic acid?
The InChIKey is LTZGWNSNJBIENC-CYBMUJFWSA-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)/t13-/m1/s1.
What are the key properties of 3-[[(2R)-butan-2-yl]-methylamino]-2-phenylquinoxaline-6-carboxylic acid?
3-[[(2R)-butan-2-yl]-methylamino]-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-[[(2R)-butan-2-yl]-methylamino]-2-phenylquinoxaline-6-carboxylic acid is sourced from PubChem (CID 50991211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).