2-methyl-1-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

C24H26N6O — CID 111013477

IUPAC2-methyl-1-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESC/N=C(\NCc1cccc(COCc2ccccc2)c1)NCc1nnc2ccccn12
InChIInChI=1S/C24H26N6O/c1-25-24(27-16-23-29-28-22-12-5-6-13-30(22)23)26-15-20-10-7-11-21(14-20)18-31-17-19-8-3-2-4-9-19/h2-14H,15-18H2,1H3,(H2,25,26,27)
InChIKeyMIGLTRPCJZCSDY-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.31
Rot. Bonds8

About 2-methyl-1-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

2-methyl-1-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (PubChem CID 111013477) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-methyl-1-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
PubChem CID111013477
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Name2-methyl-1-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESC/N=C(\NCc1cccc(COCc2ccccc2)c1)NCc1nnc2ccccn12
InChIInChI=1S/C24H26N6O/c1-25-24(27-16-23-29-28-22-12-5-6-13-30(22)23)26-15-20-10-7-11-21(14-20)18-31-17-19-8-3-2-4-9-19/h2-14H,15-18H2,1H3,(H2,25,26,27)
InChIKeyMIGLTRPCJZCSDY-UHFFFAOYSA-N
XLogP3.31
TPSA75.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 110954264
2-methyl-1-[[3-(3-methylphenyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015503
2-methyl-1-(naphthalen-2-ylmethyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013378
1-benzyl-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110952393
2-methyl-1-[(3-pyrazol-1-ylphenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111791486
2-methyl-1-[(4-phenoxyphenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014516
1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111791481
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015254
1-[(4-methoxyphenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014902
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016521
1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014132
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013485

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The IUPAC name of 2-methyl-1-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (CID 111013477) is 2-methyl-1-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is C/N=C(\NCc1cccc(COCc2ccccc2)c1)NCc1nnc2ccccn12.
What is the InChIKey of 2-methyl-1-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The InChIKey is MIGLTRPCJZCSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O/c1-25-24(27-16-23-29-28-22-12-5-6-13-30(22)23)26-15-20-10-7-11-21(14-20)18-31-17-19-8-3-2-4-9-19/h2-14H,15-18H2,1H3,(H2,25,26,27).
What are the key properties of 2-methyl-1-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
2-methyl-1-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine has a molecular weight of 414.51 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 111013477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).