1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine

C17H21FN4O — CID 111265103

IUPAC1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)nc1)NCc1ccccc1F
InChIInChI=1S/C17H21FN4O/c1-3-19-17(22-12-14-6-4-5-7-15(14)18)21-11-13-8-9-16(23-2)20-10-13/h4-10H,3,11-12H2,1-2H3,(H2,19,21,22)
InChIKeyPKXPVWWMKZPDIE-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.48
Rot. Bonds6

About 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine

1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine (PubChem CID 111265103) has the molecular formula C17H21FN4O and a molecular weight of 316.38 g/mol. Its IUPAC name is 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
PubChem CID111265103
Molecular FormulaC17H21FN4O
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC Name1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)nc1)NCc1ccccc1F
InChIInChI=1S/C17H21FN4O/c1-3-19-17(22-12-14-6-4-5-7-15(14)18)21-11-13-8-9-16(23-2)20-10-13/h4-10H,3,11-12H2,1-2H3,(H2,19,21,22)
InChIKeyPKXPVWWMKZPDIE-UHFFFAOYSA-N
XLogP2.48
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-3-[(2-methoxyphenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111216148
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848020
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111853350
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111216249
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine
CID 111265923
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111266004
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 111362555
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 111902291
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111709085
1-[(3-chlorophenyl)methyl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111176597
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111266524
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111266778

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine (CID 111265103) is 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1ccc(OC)nc1)NCc1ccccc1F.
What is the InChIKey of 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine?
The InChIKey is PKXPVWWMKZPDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O/c1-3-19-17(22-12-14-6-4-5-7-15(14)18)21-11-13-8-9-16(23-2)20-10-13/h4-10H,3,11-12H2,1-2H3,(H2,19,21,22).
What are the key properties of 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine?
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine has a molecular weight of 316.38 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111265103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).