3-[2-(4-methylphenyl)ethynyl]-2-(3-morpholin-4-ylpropoxy)quinoxalin-6-amine

C24H26N4O2 — CID 46216425

IUPAC3-[2-(4-methylphenyl)ethynyl]-2-(3-morpholin-4-ylpropoxy)quinoxalin-6-amine
SMILESCc1ccc(C#Cc2nc3cc(N)ccc3nc2OCCCN2CCOCC2)cc1
InChIInChI=1S/C24H26N4O2/c1-18-3-5-19(6-4-18)7-9-22-24(27-21-10-8-20(25)17-23(21)26-22)30-14-2-11-28-12-15-29-16-13-28/h3-6,8,10,17H,2,11-16,25H2,1H3
InChIKeyXYMWLTJLEJOZNY-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.02
Rot. Bonds5

About 3-[2-(4-methylphenyl)ethynyl]-2-(3-morpholin-4-ylpropoxy)quinoxalin-6-amine

3-[2-(4-methylphenyl)ethynyl]-2-(3-morpholin-4-ylpropoxy)quinoxalin-6-amine (PubChem CID 46216425) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-[2-(4-methylphenyl)ethynyl]-2-(3-morpholin-4-ylpropoxy)quinoxalin-6-amine.

Molecular Properties

Compound Name3-[2-(4-methylphenyl)ethynyl]-2-(3-morpholin-4-ylpropoxy)quinoxalin-6-amine
PubChem CID46216425
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name3-[2-(4-methylphenyl)ethynyl]-2-(3-morpholin-4-ylpropoxy)quinoxalin-6-amine
SMILESCc1ccc(C#Cc2nc3cc(N)ccc3nc2OCCCN2CCOCC2)cc1
InChIInChI=1S/C24H26N4O2/c1-18-3-5-19(6-4-18)7-9-22-24(27-21-10-8-20(25)17-23(21)26-22)30-14-2-11-28-12-15-29-16-13-28/h3-6,8,10,17H,2,11-16,25H2,1H3
InChIKeyXYMWLTJLEJOZNY-UHFFFAOYSA-N
XLogP3.02
TPSA73.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.02
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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Related Compounds

3-methyl-4-(3-morpholin-4-ylpropoxy)aniline
CID 171834800
N,N-dimethyl-4-[2-[3-(3-pyrrolidin-1-ylpropoxy)thieno[3,4-b]pyrazin-2-yl]ethynyl]aniline
CID 90287261
4-[2-[6-(3-morpholin-4-ylpropoxy)imidazo[1,2-b]pyridazin-3-yl]ethynyl]aniline
CID 129051500
3-chloro-4-(3-morpholin-4-ylpropoxy)aniline
CID 123911683
4-[2-[7-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]aniline
CID 129051479
N-[4-[2-[4-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]phenyl]formamide
CID 139417969
2-[2-(4-methoxyphenyl)ethynyl]-3-(2-pyrrolidin-1-ylethoxy)thieno[3,4-b]pyrazine
CID 90287231
4-[3-(4-methoxyphenoxy)propyl]morpholine
CID 2053845
4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]morpholine
CID 123803734
methane;4-[2-(4-methylphenoxy)ethyl]morpholine
CID 162149342
4-[3-(2-methoxy-5-methylphenoxy)propyl]morpholine
CID 58597190
4-[2-[3-[2-(4-methoxy-2-methylphenyl)ethynyl]pyrido[2,3-b]pyrazin-2-yl]oxyethyl]morpholine
CID 142692328

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenyl)ethynyl]-2-(3-morpholin-4-ylpropoxy)quinoxalin-6-amine?
The IUPAC name of 3-[2-(4-methylphenyl)ethynyl]-2-(3-morpholin-4-ylpropoxy)quinoxalin-6-amine (CID 46216425) is 3-[2-(4-methylphenyl)ethynyl]-2-(3-morpholin-4-ylpropoxy)quinoxalin-6-amine.
What is the SMILES notation for 3-[2-(4-methylphenyl)ethynyl]-2-(3-morpholin-4-ylpropoxy)quinoxalin-6-amine?
The canonical SMILES for 3-[2-(4-methylphenyl)ethynyl]-2-(3-morpholin-4-ylpropoxy)quinoxalin-6-amine is Cc1ccc(C#Cc2nc3cc(N)ccc3nc2OCCCN2CCOCC2)cc1.
What is the InChIKey of 3-[2-(4-methylphenyl)ethynyl]-2-(3-morpholin-4-ylpropoxy)quinoxalin-6-amine?
The InChIKey is XYMWLTJLEJOZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-18-3-5-19(6-4-18)7-9-22-24(27-21-10-8-20(25)17-23(21)26-22)30-14-2-11-28-12-15-29-16-13-28/h3-6,8,10,17H,2,11-16,25H2,1H3.
What are the key properties of 3-[2-(4-methylphenyl)ethynyl]-2-(3-morpholin-4-ylpropoxy)quinoxalin-6-amine?
3-[2-(4-methylphenyl)ethynyl]-2-(3-morpholin-4-ylpropoxy)quinoxalin-6-amine has a molecular weight of 402.50 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenyl)ethynyl]-2-(3-morpholin-4-ylpropoxy)quinoxalin-6-amine is sourced from PubChem (CID 46216425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).