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

C23H25N7O — CID 111014355

IUPAC1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccnc(Oc2ccc(C)c(C)c2)c1)NCc1nnc2ccccn12
InChIInChI=1S/C23H25N7O/c1-16-7-8-19(12-17(16)2)31-22-13-18(9-10-25-22)14-26-23(24-3)27-15-21-29-28-20-6-4-5-11-30(20)21/h4-13H,14-15H2,1-3H3,(H2,24,26,27)
InChIKeyDCPJBARWPIRQKU-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.40
Rot. Bonds6

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

1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (PubChem CID 111014355) has the molecular formula C23H25N7O and a molecular weight of 415.50 g/mol. Its IUPAC name is 1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
PubChem CID111014355
Molecular FormulaC23H25N7O
Molecular Weight415.50 g/mol
Exact Mass415.21
IUPAC Name1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccnc(Oc2ccc(C)c(C)c2)c1)NCc1nnc2ccccn12
InChIInChI=1S/C23H25N7O/c1-16-7-8-19(12-17(16)2)31-22-13-18(9-10-25-22)14-26-23(24-3)27-15-21-29-28-20-6-4-5-11-30(20)21/h4-13H,14-15H2,1-3H3,(H2,24,26,27)
InChIKeyDCPJBARWPIRQKU-UHFFFAOYSA-N
XLogP3.40
TPSA88.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013149
1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110968842
2-methyl-1-[(4-phenoxyphenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014516
1-benzyl-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 110954264
1-[(4-methoxyphenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014902
2-methyl-1-(naphthalen-2-ylmethyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013378
1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111894270
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014682
2-methyl-1-[[3-(3-methylphenyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015503
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-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015531
2-methyl-1-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013477

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The IUPAC name of 1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (CID 111014355) is 1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The canonical SMILES for 1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is C/N=C(\NCc1ccnc(Oc2ccc(C)c(C)c2)c1)NCc1nnc2ccccn12.
What is the InChIKey of 1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The InChIKey is DCPJBARWPIRQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O/c1-16-7-8-19(12-17(16)2)31-22-13-18(9-10-25-22)14-26-23(24-3)27-15-21-29-28-20-6-4-5-11-30(20)21/h4-13H,14-15H2,1-3H3,(H2,24,26,27).
What are the key properties of 1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine has a molecular weight of 415.50 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 111014355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).