4-ethoxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide

C17H27FIN3O2 — CID 111958268

IUPAC4-ethoxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCCOC1CCN(/C(=N\C)NCc2ccc(OC)c(F)c2)CC1.I
InChIInChI=1S/C17H26FN3O2.HI/c1-4-23-14-7-9-21(10-8-14)17(19-2)20-12-13-5-6-16(22-3)15(18)11-13;/h5-6,11,14H,4,7-10,12H2,1-3H3,(H,19,20);1H
InChIKeyMRSPVNOSLVQSIA-UHFFFAOYSA-N
MW451.32 g/mol
LogP3.03
Rot. Bonds5

About 4-ethoxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide

4-ethoxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111958268) has the molecular formula C17H27FIN3O2 and a molecular weight of 451.32 g/mol. Its IUPAC name is 4-ethoxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-ethoxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111958268
Molecular FormulaC17H27FIN3O2
Molecular Weight451.32 g/mol
Exact Mass451.11
IUPAC Name4-ethoxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCCOC1CCN(/C(=N\C)NCc2ccc(OC)c(F)c2)CC1.I
InChIInChI=1S/C17H26FN3O2.HI/c1-4-23-14-7-9-21(10-8-14)17(19-2)20-12-13-5-6-16(22-3)15(18)11-13;/h5-6,11,14H,4,7-10,12H2,1-3H3,(H,19,20);1H
InChIKeyMRSPVNOSLVQSIA-UHFFFAOYSA-N
XLogP3.03
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
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

N-[5-[[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111960878
N-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide
CID 111959667
4-ethoxy-N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111959876
4-ethoxy-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111958532
4-ethoxy-N-[(6-methoxynaphthalen-2-yl)methyl]-N'-methylpiperidine-1-carboximidamide
CID 111960731
ethyl 4-[N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163596
N-[(3-fluoro-4-methoxyphenyl)methyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111153784
4-ethoxy-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide
CID 111958813
N-[(4-ethoxy-3-fluorophenyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449174
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111165396
2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111959622
N-[[4-(diethylaminomethyl)phenyl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111958580

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-ethoxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide (CID 111958268) is 4-ethoxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-ethoxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-ethoxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide is CCOC1CCN(/C(=N\C)NCc2ccc(OC)c(F)c2)CC1.I.
What is the InChIKey of 4-ethoxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is MRSPVNOSLVQSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O2.HI/c1-4-23-14-7-9-21(10-8-14)17(19-2)20-12-13-5-6-16(22-3)15(18)11-13;/h5-6,11,14H,4,7-10,12H2,1-3H3,(H,19,20);1H.
What are the key properties of 4-ethoxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide?
4-ethoxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 451.32 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111958268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).