1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine

C21H26F4N4O — CID 111890259

IUPAC1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NCCCCn1c(C)cccc1=O
InChIInChI=1S/C21H26F4N4O/c1-3-26-20(27-11-4-5-12-29-15(2)7-6-8-19(29)30)28-14-16-9-10-17(22)13-18(16)21(23,24)25/h6-10,13H,3-5,11-12,14H2,1-2H3,(H2,26,27,28)
InChIKeyYMNBIZKZYUYSPV-UHFFFAOYSA-N
MW426.46 g/mol
LogP3.85
Rot. Bonds8

About 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine

1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine (PubChem CID 111890259) has the molecular formula C21H26F4N4O and a molecular weight of 426.46 g/mol. Its IUPAC name is 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
PubChem CID111890259
Molecular FormulaC21H26F4N4O
Molecular Weight426.46 g/mol
Exact Mass426.20
IUPAC Name1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NCCCCn1c(C)cccc1=O
InChIInChI=1S/C21H26F4N4O/c1-3-26-20(27-11-4-5-12-29-15(2)7-6-8-19(29)30)28-14-16-9-10-17(22)13-18(16)21(23,24)25/h6-10,13H,3-5,11-12,14H2,1-2H3,(H2,26,27,28)
InChIKeyYMNBIZKZYUYSPV-UHFFFAOYSA-N
XLogP3.85
TPSA58.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111890258
1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268477
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111625741
1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111901366
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147496
3-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111889596
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111999856
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110976752
1-ethyl-3-(2-ethylsulfonylethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111890110
N-ethyl-2-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111889486
1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969833
1-butyl-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111150897

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine?
The IUPAC name of 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine (CID 111890259) is 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine is CCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NCCCCn1c(C)cccc1=O.
What is the InChIKey of 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine?
The InChIKey is YMNBIZKZYUYSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F4N4O/c1-3-26-20(27-11-4-5-12-29-15(2)7-6-8-19(29)30)28-14-16-9-10-17(22)13-18(16)21(23,24)25/h6-10,13H,3-5,11-12,14H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine?
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine has a molecular weight of 426.46 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine is sourced from PubChem (CID 111890259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).