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

C19H19N3O2 — CID 50991019

IUPAC3-[methyl(propan-2-yl)amino]-2-phenylquinoxaline-6-carboxylic acid
SMILESCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIInChI=1S/C19H19N3O2/c1-12(2)22(3)18-17(13-7-5-4-6-8-13)20-15-10-9-14(19(23)24)11-16(15)21-18/h4-12H,1-3H3,(H,23,24)
InChIKeyKAHWLDVDHKQLSX-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.84
Rot. Bonds4

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

3-[methyl(propan-2-yl)amino]-2-phenylquinoxaline-6-carboxylic acid (PubChem CID 50991019) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-[methyl(propan-2-yl)amino]-2-phenylquinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-[methyl(propan-2-yl)amino]-2-phenylquinoxaline-6-carboxylic acid
PubChem CID50991019
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name3-[methyl(propan-2-yl)amino]-2-phenylquinoxaline-6-carboxylic acid
SMILESCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIInChI=1S/C19H19N3O2/c1-12(2)22(3)18-17(13-7-5-4-6-8-13)20-15-10-9-14(19(23)24)11-16(15)21-18/h4-12H,1-3H3,(H,23,24)
InChIKeyKAHWLDVDHKQLSX-UHFFFAOYSA-N
XLogP3.84
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl(propan-2-yl)amino]-2-phenylquinoxaline-6-carboxylic acid?
The IUPAC name of 3-[methyl(propan-2-yl)amino]-2-phenylquinoxaline-6-carboxylic acid (CID 50991019) is 3-[methyl(propan-2-yl)amino]-2-phenylquinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-[methyl(propan-2-yl)amino]-2-phenylquinoxaline-6-carboxylic acid?
The canonical SMILES for 3-[methyl(propan-2-yl)amino]-2-phenylquinoxaline-6-carboxylic acid is CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1.
What is the InChIKey of 3-[methyl(propan-2-yl)amino]-2-phenylquinoxaline-6-carboxylic acid?
The InChIKey is KAHWLDVDHKQLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-12(2)22(3)18-17(13-7-5-4-6-8-13)20-15-10-9-14(19(23)24)11-16(15)21-18/h4-12H,1-3H3,(H,23,24).
What are the key properties of 3-[methyl(propan-2-yl)amino]-2-phenylquinoxaline-6-carboxylic acid?
3-[methyl(propan-2-yl)amino]-2-phenylquinoxaline-6-carboxylic acid has a molecular weight of 321.38 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(propan-2-yl)amino]-2-phenylquinoxaline-6-carboxylic acid is sourced from PubChem (CID 50991019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).