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

C23H25N7O — CID 111013175

IUPAC1-ethyl-2-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccnc(OCc2ccccc2)c1)NCc1nnc2ccccn12
InChIInChI=1S/C23H25N7O/c1-2-24-23(27-16-21-29-28-20-10-6-7-13-30(20)21)26-15-19-11-12-25-22(14-19)31-17-18-8-4-3-5-9-18/h3-14H,2,15-17H2,1H3,(H2,24,26,27)
InChIKeyRMYIPZFJAFXEGY-UHFFFAOYSA-N
MW415.50 g/mol
LogP2.96
Rot. Bonds8

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

1-ethyl-2-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (PubChem CID 111013175) has the molecular formula C23H25N7O and a molecular weight of 415.50 g/mol. Its IUPAC name is 1-ethyl-2-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
PubChem CID111013175
Molecular FormulaC23H25N7O
Molecular Weight415.50 g/mol
Exact Mass415.21
IUPAC Name1-ethyl-2-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccnc(OCc2ccccc2)c1)NCc1nnc2ccccn12
InChIInChI=1S/C23H25N7O/c1-2-24-23(27-16-21-29-28-20-10-6-7-13-30(20)21)26-15-19-11-12-25-22(14-19)31-17-18-8-4-3-5-9-18/h3-14H,2,15-17H2,1H3,(H2,24,26,27)
InChIKeyRMYIPZFJAFXEGY-UHFFFAOYSA-N
XLogP2.96
TPSA88.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 52.96
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'}

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Related Compounds

1-ethyl-2-[(3-phenylmethoxyphenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013046
2-benzyl-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 110954265
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013703
1-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013146
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013102
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014833
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015600
1-ethyl-2-[(4-fluorophenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014953
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015478
1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111016251
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111605647
1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016519

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-2-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (CID 111013175) is 1-ethyl-2-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is CCN/C(=N\Cc1ccnc(OCc2ccccc2)c1)NCc1nnc2ccccn12.
What is the InChIKey of 1-ethyl-2-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The InChIKey is RMYIPZFJAFXEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O/c1-2-24-23(27-16-21-29-28-20-10-6-7-13-30(20)21)26-15-19-11-12-25-22(14-19)31-17-18-8-4-3-5-9-18/h3-14H,2,15-17H2,1H3,(H2,24,26,27).
What are the key properties of 1-ethyl-2-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
1-ethyl-2-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine has a molecular weight of 415.50 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 111013175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).