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

C21H27F3N4O — CID 111268477

IUPAC1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCCCn1c(C)cccc1=O
InChIInChI=1S/C21H27F3N4O/c1-3-25-20(27-15-17-9-7-10-18(14-17)21(22,23)24)26-12-4-5-13-28-16(2)8-6-11-19(28)29/h6-11,14H,3-5,12-13,15H2,1-2H3,(H2,25,26,27)
InChIKeyTWPJKPCTPJGXQQ-UHFFFAOYSA-N
MW408.47 g/mol
LogP3.71
Rot. Bonds8

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

1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111268477) has the molecular formula C21H27F3N4O and a molecular weight of 408.47 g/mol. Its IUPAC name is 1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111268477
Molecular FormulaC21H27F3N4O
Molecular Weight408.47 g/mol
Exact Mass408.21
IUPAC Name1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCCCn1c(C)cccc1=O
InChIInChI=1S/C21H27F3N4O/c1-3-25-20(27-15-17-9-7-10-18(14-17)21(22,23)24)26-12-4-5-13-28-16(2)8-6-11-19(28)29/h6-11,14H,3-5,12-13,15H2,1-2H3,(H2,25,26,27)
InChIKeyTWPJKPCTPJGXQQ-UHFFFAOYSA-N
XLogP3.71
TPSA58.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 53.71
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-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-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111890259
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111890258
1-butyl-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111152142
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268106
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 109418553
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111625741
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268481
N-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111268302
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111147967
1-ethyl-3-(3-pyrazol-1-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268369
N-[3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111267166

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine (CID 111268477) is 1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCCCn1c(C)cccc1=O.
What is the InChIKey of 1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is TWPJKPCTPJGXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O/c1-3-25-20(27-15-17-9-7-10-18(14-17)21(22,23)24)26-12-4-5-13-28-16(2)8-6-11-19(28)29/h6-11,14H,3-5,12-13,15H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 408.47 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111268477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).