1-[(1-ethylcyclobutyl)methyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methylguanidine;hydroiodide

C20H28FIN4O — CID 109470641

IUPAC1-[(1-ethylcyclobutyl)methyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methylguanidine;hydroiodide
SMILESCCC1(CN/C(=N\C)NCCc2coc(-c3ccc(F)cc3)n2)CCC1.I
InChIInChI=1S/C20H27FN4O.HI/c1-3-20(10-4-11-20)14-24-19(22-2)23-12-9-17-13-26-18(25-17)15-5-7-16(21)8-6-15;/h5-8,13H,3-4,9-12,14H2,1-2H3,(H2,22,23,24);1H
InChIKeyJUOBECYXGRIXHD-UHFFFAOYSA-N
MW486.37 g/mol
LogP4.39
Rot. Bonds7

About 1-[(1-ethylcyclobutyl)methyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methylguanidine;hydroiodide

1-[(1-ethylcyclobutyl)methyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methylguanidine;hydroiodide (PubChem CID 109470641) has the molecular formula C20H28FIN4O and a molecular weight of 486.37 g/mol. Its IUPAC name is 1-[(1-ethylcyclobutyl)methyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-ethylcyclobutyl)methyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methylguanidine;hydroiodide
PubChem CID109470641
Molecular FormulaC20H28FIN4O
Molecular Weight486.37 g/mol
Exact Mass486.13
IUPAC Name1-[(1-ethylcyclobutyl)methyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methylguanidine;hydroiodide
SMILESCCC1(CN/C(=N\C)NCCc2coc(-c3ccc(F)cc3)n2)CCC1.I
InChIInChI=1S/C20H27FN4O.HI/c1-3-20(10-4-11-20)14-24-19(22-2)23-12-9-17-13-26-18(25-17)15-5-7-16(21)8-6-15;/h5-8,13H,3-4,9-12,14H2,1-2H3,(H2,22,23,24);1H
InChIKeyJUOBECYXGRIXHD-UHFFFAOYSA-N
XLogP4.39
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.37
LogP ≤ 54.39
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004018
1-(2-ethoxyethyl)-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methylguanidine
CID 111895489
1-[(5-ethylthiophen-2-yl)methyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methylguanidine
CID 111957163
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111353791
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111607344
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methylguanidine
CID 111535720
N-tert-butyl-2-[[N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111382972
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111104191
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(3-phenoxypropyl)guanidine
CID 111417533
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216072
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111939873
N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111739984

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methylguanidine;hydroiodide (CID 109470641) is 1-[(1-ethylcyclobutyl)methyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(1-ethylcyclobutyl)methyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(1-ethylcyclobutyl)methyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methylguanidine;hydroiodide is CCC1(CN/C(=N\C)NCCc2coc(-c3ccc(F)cc3)n2)CCC1.I.
What is the InChIKey of 1-[(1-ethylcyclobutyl)methyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is JUOBECYXGRIXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O.HI/c1-3-20(10-4-11-20)14-24-19(22-2)23-12-9-17-13-26-18(25-17)15-5-7-16(21)8-6-15;/h5-8,13H,3-4,9-12,14H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[(1-ethylcyclobutyl)methyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methylguanidine;hydroiodide?
1-[(1-ethylcyclobutyl)methyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 486.37 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylcyclobutyl)methyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109470641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).