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

C24H21N3O2 — CID 50992398

IUPAC3-[methyl(2-phenylethyl)amino]-2-phenylquinoxaline-6-carboxylic acid
SMILESCN(CCc1ccccc1)c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIInChI=1S/C24H21N3O2/c1-27(15-14-17-8-4-2-5-9-17)23-22(18-10-6-3-7-11-18)25-20-13-12-19(24(28)29)16-21(20)26-23/h2-13,16H,14-15H2,1H3,(H,28,29)
InChIKeyDIHPRBCCRNGYHE-UHFFFAOYSA-N
MW383.45 g/mol
LogP4.67
Rot. Bonds6

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

3-[methyl(2-phenylethyl)amino]-2-phenylquinoxaline-6-carboxylic acid (PubChem CID 50992398) has the molecular formula C24H21N3O2 and a molecular weight of 383.45 g/mol. Its IUPAC name is 3-[methyl(2-phenylethyl)amino]-2-phenylquinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-[methyl(2-phenylethyl)amino]-2-phenylquinoxaline-6-carboxylic acid
PubChem CID50992398
Molecular FormulaC24H21N3O2
Molecular Weight383.45 g/mol
Exact Mass383.16
IUPAC Name3-[methyl(2-phenylethyl)amino]-2-phenylquinoxaline-6-carboxylic acid
SMILESCN(CCc1ccccc1)c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIInChI=1S/C24H21N3O2/c1-27(15-14-17-8-4-2-5-9-17)23-22(18-10-6-3-7-11-18)25-20-13-12-19(24(28)29)16-21(20)26-23/h2-13,16H,14-15H2,1H3,(H,28,29)
InChIKeyDIHPRBCCRNGYHE-UHFFFAOYSA-N
XLogP4.67
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2-phenylethyl)amino]-2-phenylquinoxaline-6-carboxylic acid?
The IUPAC name of 3-[methyl(2-phenylethyl)amino]-2-phenylquinoxaline-6-carboxylic acid (CID 50992398) is 3-[methyl(2-phenylethyl)amino]-2-phenylquinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-[methyl(2-phenylethyl)amino]-2-phenylquinoxaline-6-carboxylic acid?
The canonical SMILES for 3-[methyl(2-phenylethyl)amino]-2-phenylquinoxaline-6-carboxylic acid is CN(CCc1ccccc1)c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1.
What is the InChIKey of 3-[methyl(2-phenylethyl)amino]-2-phenylquinoxaline-6-carboxylic acid?
The InChIKey is DIHPRBCCRNGYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2/c1-27(15-14-17-8-4-2-5-9-17)23-22(18-10-6-3-7-11-18)25-20-13-12-19(24(28)29)16-21(20)26-23/h2-13,16H,14-15H2,1H3,(H,28,29).
What are the key properties of 3-[methyl(2-phenylethyl)amino]-2-phenylquinoxaline-6-carboxylic acid?
3-[methyl(2-phenylethyl)amino]-2-phenylquinoxaline-6-carboxylic acid has a molecular weight of 383.45 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2-phenylethyl)amino]-2-phenylquinoxaline-6-carboxylic acid is sourced from PubChem (CID 50992398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).