2-[3-[2-(dimethylamino)ethoxy]propoxy]-3-[2-(4-methylphenyl)ethynyl]quinoxalin-6-amine

C24H28N4O2 — CID 46216428

IUPAC2-[3-[2-(dimethylamino)ethoxy]propoxy]-3-[2-(4-methylphenyl)ethynyl]quinoxalin-6-amine
SMILESCc1ccc(C#Cc2nc3cc(N)ccc3nc2OCCCOCCN(C)C)cc1
InChIInChI=1S/C24H28N4O2/c1-18-5-7-19(8-6-18)9-11-22-24(30-15-4-14-29-16-13-28(2)3)27-21-12-10-20(25)17-23(21)26-22/h5-8,10,12,17H,4,13-16,25H2,1-3H3
InChIKeyMDZRXXRQJGRHCR-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.27
Rot. Bonds8

About 2-[3-[2-(dimethylamino)ethoxy]propoxy]-3-[2-(4-methylphenyl)ethynyl]quinoxalin-6-amine

2-[3-[2-(dimethylamino)ethoxy]propoxy]-3-[2-(4-methylphenyl)ethynyl]quinoxalin-6-amine (PubChem CID 46216428) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-[3-[2-(dimethylamino)ethoxy]propoxy]-3-[2-(4-methylphenyl)ethynyl]quinoxalin-6-amine.

Molecular Properties

Compound Name2-[3-[2-(dimethylamino)ethoxy]propoxy]-3-[2-(4-methylphenyl)ethynyl]quinoxalin-6-amine
PubChem CID46216428
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name2-[3-[2-(dimethylamino)ethoxy]propoxy]-3-[2-(4-methylphenyl)ethynyl]quinoxalin-6-amine
SMILESCc1ccc(C#Cc2nc3cc(N)ccc3nc2OCCCOCCN(C)C)cc1
InChIInChI=1S/C24H28N4O2/c1-18-5-7-19(8-6-18)9-11-22-24(30-15-4-14-29-16-13-28(2)3)27-21-12-10-20(25)17-23(21)26-22/h5-8,10,12,17H,4,13-16,25H2,1-3H3
InChIKeyMDZRXXRQJGRHCR-UHFFFAOYSA-N
XLogP3.27
TPSA73.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(dimethylamino)ethoxy]propoxy]-3-[2-(4-methylphenyl)ethynyl]quinoxalin-6-amine?
The IUPAC name of 2-[3-[2-(dimethylamino)ethoxy]propoxy]-3-[2-(4-methylphenyl)ethynyl]quinoxalin-6-amine (CID 46216428) is 2-[3-[2-(dimethylamino)ethoxy]propoxy]-3-[2-(4-methylphenyl)ethynyl]quinoxalin-6-amine.
What is the SMILES notation for 2-[3-[2-(dimethylamino)ethoxy]propoxy]-3-[2-(4-methylphenyl)ethynyl]quinoxalin-6-amine?
The canonical SMILES for 2-[3-[2-(dimethylamino)ethoxy]propoxy]-3-[2-(4-methylphenyl)ethynyl]quinoxalin-6-amine is Cc1ccc(C#Cc2nc3cc(N)ccc3nc2OCCCOCCN(C)C)cc1.
What is the InChIKey of 2-[3-[2-(dimethylamino)ethoxy]propoxy]-3-[2-(4-methylphenyl)ethynyl]quinoxalin-6-amine?
The InChIKey is MDZRXXRQJGRHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-18-5-7-19(8-6-18)9-11-22-24(30-15-4-14-29-16-13-28(2)3)27-21-12-10-20(25)17-23(21)26-22/h5-8,10,12,17H,4,13-16,25H2,1-3H3.
What are the key properties of 2-[3-[2-(dimethylamino)ethoxy]propoxy]-3-[2-(4-methylphenyl)ethynyl]quinoxalin-6-amine?
2-[3-[2-(dimethylamino)ethoxy]propoxy]-3-[2-(4-methylphenyl)ethynyl]quinoxalin-6-amine has a molecular weight of 404.51 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(dimethylamino)ethoxy]propoxy]-3-[2-(4-methylphenyl)ethynyl]quinoxalin-6-amine is sourced from PubChem (CID 46216428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).