1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine

C20H27FN4O2 — CID 111845573

IUPAC1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCCOC)nc1)NCc1ccc(C)c(F)c1
InChIInChI=1S/C20H27FN4O2/c1-4-22-20(24-12-16-6-5-15(2)18(21)11-16)25-14-17-7-8-19(23-13-17)27-10-9-26-3/h5-8,11,13H,4,9-10,12,14H2,1-3H3,(H2,22,24,25)
InChIKeyLHZAXSMFHLRISW-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.81
Rot. Bonds9

About 1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine

1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine (PubChem CID 111845573) has the molecular formula C20H27FN4O2 and a molecular weight of 374.46 g/mol. Its IUPAC name is 1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
PubChem CID111845573
Molecular FormulaC20H27FN4O2
Molecular Weight374.46 g/mol
Exact Mass374.21
IUPAC Name1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCCOC)nc1)NCc1ccc(C)c(F)c1
InChIInChI=1S/C20H27FN4O2/c1-4-22-20(24-12-16-6-5-15(2)18(21)11-16)25-14-17-7-8-19(23-13-17)27-10-9-26-3/h5-8,11,13H,4,9-10,12,14H2,1-3H3,(H2,22,24,25)
InChIKeyLHZAXSMFHLRISW-UHFFFAOYSA-N
XLogP2.81
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111853641
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111845031
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 111902291
1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine
CID 111181787
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111853350
1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871401
1-ethyl-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939306
1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259091
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(3-methoxypropyl)guanidine
CID 110976361
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111846767
1-ethyl-3-(2-methoxyethyl)-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 110942461
1-benzyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 110954610

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine (CID 111845573) is 1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1ccc(OCCOC)nc1)NCc1ccc(C)c(F)c1.
What is the InChIKey of 1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine?
The InChIKey is LHZAXSMFHLRISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2/c1-4-22-20(24-12-16-6-5-15(2)18(21)11-16)25-14-17-7-8-19(23-13-17)27-10-9-26-3/h5-8,11,13H,4,9-10,12,14H2,1-3H3,(H2,22,24,25).
What are the key properties of 1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine?
1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine has a molecular weight of 374.46 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111845573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).