2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-methylphenoxy]-N-methylethanamine

C25H26N4O3 — CID 59589746

IUPAC2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-methylphenoxy]-N-methylethanamine
SMILESCNCCOc1ccc(Cc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)cc1C
InChIInChI=1S/C25H26N4O3/c1-17-14-18(6-8-21(17)30-11-10-26-2)15-24-27-25-5-3-4-20(29(25)28-24)19-7-9-22-23(16-19)32-13-12-31-22/h3-9,14,16,26H,10-13,15H2,1-2H3
InChIKeyCBEFSYNCTFOQST-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.66
Rot. Bonds7

About 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-methylphenoxy]-N-methylethanamine

2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-methylphenoxy]-N-methylethanamine (PubChem CID 59589746) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-methylphenoxy]-N-methylethanamine.

Molecular Properties

Compound Name2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-methylphenoxy]-N-methylethanamine
PubChem CID59589746
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-methylphenoxy]-N-methylethanamine
SMILESCNCCOc1ccc(Cc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)cc1C
InChIInChI=1S/C25H26N4O3/c1-17-14-18(6-8-21(17)30-11-10-26-2)15-24-27-25-5-3-4-20(29(25)28-24)19-7-9-22-23(16-19)32-13-12-31-22/h3-9,14,16,26H,10-13,15H2,1-2H3
InChIKeyCBEFSYNCTFOQST-UHFFFAOYSA-N
XLogP3.66
TPSA69.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-methylphenoxy]-N-methylethanamine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-methylphenoxy]-N-methylethanamine?
The IUPAC name of 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-methylphenoxy]-N-methylethanamine (CID 59589746) is 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-methylphenoxy]-N-methylethanamine.
What is the SMILES notation for 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-methylphenoxy]-N-methylethanamine?
The canonical SMILES for 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-methylphenoxy]-N-methylethanamine is CNCCOc1ccc(Cc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)cc1C.
What is the InChIKey of 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-methylphenoxy]-N-methylethanamine?
The InChIKey is CBEFSYNCTFOQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-17-14-18(6-8-21(17)30-11-10-26-2)15-24-27-25-5-3-4-20(29(25)28-24)19-7-9-22-23(16-19)32-13-12-31-22/h3-9,14,16,26H,10-13,15H2,1-2H3.
What are the key properties of 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-methylphenoxy]-N-methylethanamine?
2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-methylphenoxy]-N-methylethanamine has a molecular weight of 430.51 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-methylphenoxy]-N-methylethanamine is sourced from PubChem (CID 59589746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).