1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide

C20H28FIN4O — CID 111854433

IUPAC1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)NCCCCn1ccccc1=O.I
InChIInChI=1S/C20H27FN4O.HI/c1-3-22-20(24-15-17-9-10-18(21)16(2)14-17)23-11-5-7-13-25-12-6-4-8-19(25)26;/h4,6,8-10,12,14H,3,5,7,11,13,15H2,1-2H3,(H2,22,23,24);1H
InChIKeyCQWFOGKNPVPLAB-UHFFFAOYSA-N
MW486.37 g/mol
LogP3.45
Rot. Bonds8

About 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide

1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (PubChem CID 111854433) has the molecular formula C20H28FIN4O and a molecular weight of 486.37 g/mol. Its IUPAC name is 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
PubChem CID111854433
Molecular FormulaC20H28FIN4O
Molecular Weight486.37 g/mol
Exact Mass486.13
IUPAC Name1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)NCCCCn1ccccc1=O.I
InChIInChI=1S/C20H27FN4O.HI/c1-3-22-20(24-15-17-9-10-18(21)16(2)14-17)23-11-5-7-13-25-12-6-4-8-19(25)26;/h4,6,8-10,12,14H,3,5,7,11,13,15H2,1-2H3,(H2,22,23,24);1H
InChIKeyCQWFOGKNPVPLAB-UHFFFAOYSA-N
XLogP3.45
TPSA58.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.37
LogP ≤ 53.45
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(3-fluorophenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111878087
1-ethyl-2-[(4-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111244883
1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394502
methyl 5-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]pentanoate
CID 111854026
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111624903
1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-(3-phenylpropyl)guanidine;hydroiodide
CID 111199683
1-butyl-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111150075
tert-butyl N-[3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111854569
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111197016
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111853364
2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111720297
1-benzyl-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
CID 110954677

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (CID 111854433) is 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(F)c(C)c1)NCCCCn1ccccc1=O.I.
What is the InChIKey of 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
The InChIKey is CQWFOGKNPVPLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O.HI/c1-3-22-20(24-15-17-9-10-18(21)16(2)14-17)23-11-5-7-13-25-12-6-4-8-19(25)26;/h4,6,8-10,12,14H,3,5,7,11,13,15H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide has a molecular weight of 486.37 g/mol, XLogP of 3.45, 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-3-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111854433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).