4-ethoxy-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide

C20H28FIN4O2 — CID 111959298

IUPAC4-ethoxy-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCCOC1CCN(/C(=N/C)NCCc2coc(-c3ccc(F)cc3)n2)CC1.I
InChIInChI=1S/C20H27FN4O2.HI/c1-3-26-18-9-12-25(13-10-18)20(22-2)23-11-8-17-14-27-19(24-17)15-4-6-16(21)7-5-15;/h4-7,14,18H,3,8-13H2,1-2H3,(H,22,23);1H
InChIKeyXZQCYIRCUPDYSD-UHFFFAOYSA-N
MW502.37 g/mol
LogP3.72
Rot. Bonds6

About 4-ethoxy-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide

4-ethoxy-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111959298) has the molecular formula C20H28FIN4O2 and a molecular weight of 502.37 g/mol. Its IUPAC name is 4-ethoxy-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-ethoxy-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111959298
Molecular FormulaC20H28FIN4O2
Molecular Weight502.37 g/mol
Exact Mass502.12
IUPAC Name4-ethoxy-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCCOC1CCN(/C(=N/C)NCCc2coc(-c3ccc(F)cc3)n2)CC1.I
InChIInChI=1S/C20H27FN4O2.HI/c1-3-26-18-9-12-25(13-10-18)20(22-2)23-11-8-17-14-27-19(24-17)15-4-6-16(21)7-5-15;/h4-7,14,18H,3,8-13H2,1-2H3,(H,22,23);1H
InChIKeyXZQCYIRCUPDYSD-UHFFFAOYSA-N
XLogP3.72
TPSA62.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.37
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425979
N',4-dimethyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperidine-1-carboximidamide
CID 111210715
N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111728203
N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111739984
ethyl 1-[N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157226
N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749496
N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]pyrrolidine-1-carboximidamide
CID 110934843
1-(2-ethoxyethyl)-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methylguanidine
CID 111895489
4-ethoxy-N-[4-(4-fluorophenoxy)butyl]-N'-methylpiperidine-1-carboximidamide
CID 111958249
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine
CID 111097117
4-ethoxy-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methylpiperidine-1-carboximidamide
CID 111959969
4-(4-methoxyphenyl)-N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperazine-1-carboximidamide
CID 111242555

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-ethoxy-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide (CID 111959298) is 4-ethoxy-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-ethoxy-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-ethoxy-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide is CCOC1CCN(/C(=N/C)NCCc2coc(-c3ccc(F)cc3)n2)CC1.I.
What is the InChIKey of 4-ethoxy-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is XZQCYIRCUPDYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2.HI/c1-3-26-18-9-12-25(13-10-18)20(22-2)23-11-8-17-14-27-19(24-17)15-4-6-16(21)7-5-15;/h4-7,14,18H,3,8-13H2,1-2H3,(H,22,23);1H.
What are the key properties of 4-ethoxy-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide?
4-ethoxy-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 502.37 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111959298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).