1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine

C21H26FN7O — CID 111699209

IUPAC1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Oc2cccc(F)c2)nc1)NCCn1cnnc1CC
InChIInChI=1S/C21H26FN7O/c1-3-19-28-27-15-29(19)11-10-24-21(23-4-2)26-14-16-8-9-20(25-13-16)30-18-7-5-6-17(22)12-18/h5-9,12-13,15H,3-4,10-11,14H2,1-2H3,(H2,23,24,26)
InChIKeyORTVDEXAEOXZHZ-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.92
Rot. Bonds9

About 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine

1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine (PubChem CID 111699209) has the molecular formula C21H26FN7O and a molecular weight of 411.49 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
PubChem CID111699209
Molecular FormulaC21H26FN7O
Molecular Weight411.49 g/mol
Exact Mass411.22
IUPAC Name1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Oc2cccc(F)c2)nc1)NCCn1cnnc1CC
InChIInChI=1S/C21H26FN7O/c1-3-19-28-27-15-29(19)11-10-24-21(23-4-2)26-14-16-8-9-20(25-13-16)30-18-7-5-6-17(22)12-18/h5-9,12-13,15H,3-4,10-11,14H2,1-2H3,(H2,23,24,26)
InChIKeyORTVDEXAEOXZHZ-UHFFFAOYSA-N
XLogP2.92
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.92
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-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine with MolForge

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Related Compounds

1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]guanidine
CID 111699729
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111698606
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111513413
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111700203
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine
CID 111700827
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111700973
1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627389
1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981310
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111511735
1-cyclopropyl-3-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
CID 110988546
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111511592
2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111698923

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine (CID 111699209) is 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1ccc(Oc2cccc(F)c2)nc1)NCCn1cnnc1CC.
What is the InChIKey of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine?
The InChIKey is ORTVDEXAEOXZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN7O/c1-3-19-28-27-15-29(19)11-10-24-21(23-4-2)26-14-16-8-9-20(25-13-16)30-18-7-5-6-17(22)12-18/h5-9,12-13,15H,3-4,10-11,14H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine?
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine has a molecular weight of 411.49 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111699209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).