2-(2-phenylethynyl)-3-(2-pyrrolidin-1-ylethoxy)quinoxaline

C22H21N3O — CID 44513808

IUPAC2-(2-phenylethynyl)-3-(2-pyrrolidin-1-ylethoxy)quinoxaline
SMILESC(#Cc1nc2ccccc2nc1OCCN1CCCC1)c1ccccc1
InChIInChI=1S/C22H21N3O/c1-2-8-18(9-3-1)12-13-21-22(26-17-16-25-14-6-7-15-25)24-20-11-5-4-10-19(20)23-21/h1-5,8-11H,6-7,14-17H2
InChIKeyUGNCOUYNCGJABX-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.50
Rot. Bonds4

About 2-(2-phenylethynyl)-3-(2-pyrrolidin-1-ylethoxy)quinoxaline

2-(2-phenylethynyl)-3-(2-pyrrolidin-1-ylethoxy)quinoxaline (PubChem CID 44513808) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-(2-phenylethynyl)-3-(2-pyrrolidin-1-ylethoxy)quinoxaline.

Molecular Properties

Compound Name2-(2-phenylethynyl)-3-(2-pyrrolidin-1-ylethoxy)quinoxaline
PubChem CID44513808
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name2-(2-phenylethynyl)-3-(2-pyrrolidin-1-ylethoxy)quinoxaline
SMILESC(#Cc1nc2ccccc2nc1OCCN1CCCC1)c1ccccc1
InChIInChI=1S/C22H21N3O/c1-2-8-18(9-3-1)12-13-21-22(26-17-16-25-14-6-7-15-25)24-20-11-5-4-10-19(20)23-21/h1-5,8-11H,6-7,14-17H2
InChIKeyUGNCOUYNCGJABX-UHFFFAOYSA-N
XLogP3.50
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.50
H-Bond Donors ≤ 50
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 2-(2-phenylethynyl)-3-(2-pyrrolidin-1-ylethoxy)quinoxaline?
The IUPAC name of 2-(2-phenylethynyl)-3-(2-pyrrolidin-1-ylethoxy)quinoxaline (CID 44513808) is 2-(2-phenylethynyl)-3-(2-pyrrolidin-1-ylethoxy)quinoxaline.
What is the SMILES notation for 2-(2-phenylethynyl)-3-(2-pyrrolidin-1-ylethoxy)quinoxaline?
The canonical SMILES for 2-(2-phenylethynyl)-3-(2-pyrrolidin-1-ylethoxy)quinoxaline is C(#Cc1nc2ccccc2nc1OCCN1CCCC1)c1ccccc1.
What is the InChIKey of 2-(2-phenylethynyl)-3-(2-pyrrolidin-1-ylethoxy)quinoxaline?
The InChIKey is UGNCOUYNCGJABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O/c1-2-8-18(9-3-1)12-13-21-22(26-17-16-25-14-6-7-15-25)24-20-11-5-4-10-19(20)23-21/h1-5,8-11H,6-7,14-17H2.
What are the key properties of 2-(2-phenylethynyl)-3-(2-pyrrolidin-1-ylethoxy)quinoxaline?
2-(2-phenylethynyl)-3-(2-pyrrolidin-1-ylethoxy)quinoxaline has a molecular weight of 343.43 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethynyl)-3-(2-pyrrolidin-1-ylethoxy)quinoxaline is sourced from PubChem (CID 44513808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).