3-(cyclohexylamino)-2-phenylquinoxaline-6-carboxylic acid

C21H21N3O2 — CID 50991020

IUPAC3-(cyclohexylamino)-2-phenylquinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccccc3)c(NC3CCCCC3)nc2c1
InChIInChI=1S/C21H21N3O2/c25-21(26)15-11-12-17-18(13-15)24-20(22-16-9-5-2-6-10-16)19(23-17)14-7-3-1-4-8-14/h1,3-4,7-8,11-13,16H,2,5-6,9-10H2,(H,22,24)(H,25,26)
InChIKeyXELMYGGXYVNIMI-UHFFFAOYSA-N
MW347.42 g/mol
LogP4.74
Rot. Bonds4

About 3-(cyclohexylamino)-2-phenylquinoxaline-6-carboxylic acid

3-(cyclohexylamino)-2-phenylquinoxaline-6-carboxylic acid (PubChem CID 50991020) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 3-(cyclohexylamino)-2-phenylquinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-(cyclohexylamino)-2-phenylquinoxaline-6-carboxylic acid
PubChem CID50991020
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name3-(cyclohexylamino)-2-phenylquinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccccc3)c(NC3CCCCC3)nc2c1
InChIInChI=1S/C21H21N3O2/c25-21(26)15-11-12-17-18(13-15)24-20(22-16-9-5-2-6-10-16)19(23-17)14-7-3-1-4-8-14/h1,3-4,7-8,11-13,16H,2,5-6,9-10H2,(H,22,24)(H,25,26)
InChIKeyXELMYGGXYVNIMI-UHFFFAOYSA-N
XLogP4.74
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylamino)-2-phenylquinoxaline-6-carboxylic acid?
The IUPAC name of 3-(cyclohexylamino)-2-phenylquinoxaline-6-carboxylic acid (CID 50991020) is 3-(cyclohexylamino)-2-phenylquinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-(cyclohexylamino)-2-phenylquinoxaline-6-carboxylic acid?
The canonical SMILES for 3-(cyclohexylamino)-2-phenylquinoxaline-6-carboxylic acid is O=C(O)c1ccc2nc(-c3ccccc3)c(NC3CCCCC3)nc2c1.
What is the InChIKey of 3-(cyclohexylamino)-2-phenylquinoxaline-6-carboxylic acid?
The InChIKey is XELMYGGXYVNIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c25-21(26)15-11-12-17-18(13-15)24-20(22-16-9-5-2-6-10-16)19(23-17)14-7-3-1-4-8-14/h1,3-4,7-8,11-13,16H,2,5-6,9-10H2,(H,22,24)(H,25,26).
What are the key properties of 3-(cyclohexylamino)-2-phenylquinoxaline-6-carboxylic acid?
3-(cyclohexylamino)-2-phenylquinoxaline-6-carboxylic acid has a molecular weight of 347.42 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylamino)-2-phenylquinoxaline-6-carboxylic acid is sourced from PubChem (CID 50991020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).