6-chloro-7-(2-cyclopropylethynyl)-2-N,3-N-diethylquinoxaline-2,3-diamine

C17H19ClN4 — CID 66981032

IUPAC6-chloro-7-(2-cyclopropylethynyl)-2-N,3-N-diethylquinoxaline-2,3-diamine
SMILESCCNc1nc2cc(Cl)c(C#CC3CC3)cc2nc1NCC
InChIInChI=1S/C17H19ClN4/c1-3-19-16-17(20-4-2)22-15-10-13(18)12(9-14(15)21-16)8-7-11-5-6-11/h9-11H,3-6H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyIIGHRHAOUOYXEV-UHFFFAOYSA-N
MW314.82 g/mol
LogP3.91
Rot. Bonds4

About 6-chloro-7-(2-cyclopropylethynyl)-2-N,3-N-diethylquinoxaline-2,3-diamine

6-chloro-7-(2-cyclopropylethynyl)-2-N,3-N-diethylquinoxaline-2,3-diamine (PubChem CID 66981032) has the molecular formula C17H19ClN4 and a molecular weight of 314.82 g/mol. Its IUPAC name is 6-chloro-7-(2-cyclopropylethynyl)-2-N,3-N-diethylquinoxaline-2,3-diamine.

Molecular Properties

Compound Name6-chloro-7-(2-cyclopropylethynyl)-2-N,3-N-diethylquinoxaline-2,3-diamine
PubChem CID66981032
Molecular FormulaC17H19ClN4
Molecular Weight314.82 g/mol
Exact Mass314.13
IUPAC Name6-chloro-7-(2-cyclopropylethynyl)-2-N,3-N-diethylquinoxaline-2,3-diamine
SMILESCCNc1nc2cc(Cl)c(C#CC3CC3)cc2nc1NCC
InChIInChI=1S/C17H19ClN4/c1-3-19-16-17(20-4-2)22-15-10-13(18)12(9-14(15)21-16)8-7-11-5-6-11/h9-11H,3-6H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyIIGHRHAOUOYXEV-UHFFFAOYSA-N
XLogP3.91
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(2-cyclopropylethynyl)-2-N,3-N-diethylquinoxaline-2,3-diamine?
The IUPAC name of 6-chloro-7-(2-cyclopropylethynyl)-2-N,3-N-diethylquinoxaline-2,3-diamine (CID 66981032) is 6-chloro-7-(2-cyclopropylethynyl)-2-N,3-N-diethylquinoxaline-2,3-diamine.
What is the SMILES notation for 6-chloro-7-(2-cyclopropylethynyl)-2-N,3-N-diethylquinoxaline-2,3-diamine?
The canonical SMILES for 6-chloro-7-(2-cyclopropylethynyl)-2-N,3-N-diethylquinoxaline-2,3-diamine is CCNc1nc2cc(Cl)c(C#CC3CC3)cc2nc1NCC.
What is the InChIKey of 6-chloro-7-(2-cyclopropylethynyl)-2-N,3-N-diethylquinoxaline-2,3-diamine?
The InChIKey is IIGHRHAOUOYXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4/c1-3-19-16-17(20-4-2)22-15-10-13(18)12(9-14(15)21-16)8-7-11-5-6-11/h9-11H,3-6H2,1-2H3,(H,19,21)(H,20,22).
What are the key properties of 6-chloro-7-(2-cyclopropylethynyl)-2-N,3-N-diethylquinoxaline-2,3-diamine?
6-chloro-7-(2-cyclopropylethynyl)-2-N,3-N-diethylquinoxaline-2,3-diamine has a molecular weight of 314.82 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(2-cyclopropylethynyl)-2-N,3-N-diethylquinoxaline-2,3-diamine is sourced from PubChem (CID 66981032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).