2-[2-(3-methylphenyl)ethynyl]-3-(3-piperidin-1-ylpropoxy)quinoxaline

C25H27N3O — CID 52949302

IUPAC2-[2-(3-methylphenyl)ethynyl]-3-(3-piperidin-1-ylpropoxy)quinoxaline
SMILESCc1cccc(C#Cc2nc3ccccc3nc2OCCCN2CCCCC2)c1
InChIInChI=1S/C25H27N3O/c1-20-9-7-10-21(19-20)13-14-24-25(27-23-12-4-3-11-22(23)26-24)29-18-8-17-28-15-5-2-6-16-28/h3-4,7,9-12,19H,2,5-6,8,15-18H2,1H3
InChIKeyKTAANSLIAVQAME-UHFFFAOYSA-N
MW385.51 g/mol
LogP4.59
Rot. Bonds5

About 2-[2-(3-methylphenyl)ethynyl]-3-(3-piperidin-1-ylpropoxy)quinoxaline

2-[2-(3-methylphenyl)ethynyl]-3-(3-piperidin-1-ylpropoxy)quinoxaline (PubChem CID 52949302) has the molecular formula C25H27N3O and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-[2-(3-methylphenyl)ethynyl]-3-(3-piperidin-1-ylpropoxy)quinoxaline.

Molecular Properties

Compound Name2-[2-(3-methylphenyl)ethynyl]-3-(3-piperidin-1-ylpropoxy)quinoxaline
PubChem CID52949302
Molecular FormulaC25H27N3O
Molecular Weight385.51 g/mol
Exact Mass385.22
IUPAC Name2-[2-(3-methylphenyl)ethynyl]-3-(3-piperidin-1-ylpropoxy)quinoxaline
SMILESCc1cccc(C#Cc2nc3ccccc3nc2OCCCN2CCCCC2)c1
InChIInChI=1S/C25H27N3O/c1-20-9-7-10-21(19-20)13-14-24-25(27-23-12-4-3-11-22(23)26-24)29-18-8-17-28-15-5-2-6-16-28/h3-4,7,9-12,19H,2,5-6,8,15-18H2,1H3
InChIKeyKTAANSLIAVQAME-UHFFFAOYSA-N
XLogP4.59
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-Methylquinoxalin-2-yl)oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 2367722
N,N-Dimethyl-2-((3-(phenylethynyl)quinoxalin-2-yl)oxy)ethan-1-amine
CID 44513485
6-Methyl-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-3-(2-phenylethynyl)quinoxaline
CID 52944384
2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-(2-phenylethynyl)quinoxalin-6-amine
CID 46947452
4-[2-[7-fluoro-3-(3-piperidin-1-ylpropoxy)quinoxalin-2-yl]ethynyl]-N,N-dimethylaniline
CID 52946212
2-[2-(4-Methylphenyl)ethynyl]-3-(2-pyrrolidin-1-ylethoxy)quinoxaline
CID 52946804
6-Fluoro-3-phenylethynyl-2-(2-pyrrolidin-1-yl-ethoxy)-quinoxaline
CID 71571558
(4-Benzylpiperazin-1-yl)-(3-ethoxyquinoxalin-2-yl)methanone
CID 53321673
2-(1-Methylpiperidin-4-yl)oxy-3-(trifluoromethyl)quinoxaline
CID 172435729
2-(Phenylethynyl)-3-(2-(pyrrolidin-1-yl)ethoxy)quinoxaline
CID 44513808
2-Ethoxy-3-phenylquinoxaline
CID 68348198
2-(2-Fluorophenyl)-1-[1-[[3-[(2-methylpropan-2-yl)oxy]quinoxalin-2-yl]methyl]piperidin-4-yl]ethanone
CID 22248305

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylphenyl)ethynyl]-3-(3-piperidin-1-ylpropoxy)quinoxaline?
The IUPAC name of 2-[2-(3-methylphenyl)ethynyl]-3-(3-piperidin-1-ylpropoxy)quinoxaline (CID 52949302) is 2-[2-(3-methylphenyl)ethynyl]-3-(3-piperidin-1-ylpropoxy)quinoxaline.
What is the SMILES notation for 2-[2-(3-methylphenyl)ethynyl]-3-(3-piperidin-1-ylpropoxy)quinoxaline?
The canonical SMILES for 2-[2-(3-methylphenyl)ethynyl]-3-(3-piperidin-1-ylpropoxy)quinoxaline is Cc1cccc(C#Cc2nc3ccccc3nc2OCCCN2CCCCC2)c1.
What is the InChIKey of 2-[2-(3-methylphenyl)ethynyl]-3-(3-piperidin-1-ylpropoxy)quinoxaline?
The InChIKey is KTAANSLIAVQAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O/c1-20-9-7-10-21(19-20)13-14-24-25(27-23-12-4-3-11-22(23)26-24)29-18-8-17-28-15-5-2-6-16-28/h3-4,7,9-12,19H,2,5-6,8,15-18H2,1H3.
What are the key properties of 2-[2-(3-methylphenyl)ethynyl]-3-(3-piperidin-1-ylpropoxy)quinoxaline?
2-[2-(3-methylphenyl)ethynyl]-3-(3-piperidin-1-ylpropoxy)quinoxaline has a molecular weight of 385.51 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylphenyl)ethynyl]-3-(3-piperidin-1-ylpropoxy)quinoxaline is sourced from PubChem (CID 52949302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).