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

C17H27FIN3O — CID 111143913

IUPACN-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(F)c1)N1CCCC(C)C1.I
InChIInChI=1S/C17H26FN3O.HI/c1-4-19-17(21-9-5-6-13(2)12-21)20-11-14-7-8-16(22-3)15(18)10-14;/h7-8,10,13H,4-6,9,11-12H2,1-3H3,(H,19,20);1H
InChIKeyXGMKHPPOYILRFE-UHFFFAOYSA-N
MW435.33 g/mol
LogP3.65
Rot. Bonds4

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

N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111143913) has the molecular formula C17H27FIN3O and a molecular weight of 435.33 g/mol. Its IUPAC name is N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111143913
Molecular FormulaC17H27FIN3O
Molecular Weight435.33 g/mol
Exact Mass435.12
IUPAC NameN-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(F)c1)N1CCCC(C)C1.I
InChIInChI=1S/C17H26FN3O.HI/c1-4-19-17(21-9-5-6-13(2)12-21)20-11-14-7-8-16(22-3)15(18)10-14;/h7-8,10,13H,4-6,9,11-12H2,1-3H3,(H,19,20);1H
InChIKeyXGMKHPPOYILRFE-UHFFFAOYSA-N
XLogP3.65
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.33
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111211038
(3R)-N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111549999
methyl 5-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111145941
N-ethyl-N'-[(4-fluorophenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144647
4-ethoxy-N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111959876
4-acetyl-N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963484
N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide
CID 111143828
ethyl 1-[N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155022
N'-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-methylpiperidine-1-carboximidamide
CID 111211849
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111143751
ethyl 1-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993118
4-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111144783

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide (CID 111143913) is N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(F)c1)N1CCCC(C)C1.I.
What is the InChIKey of N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is XGMKHPPOYILRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O.HI/c1-4-19-17(21-9-5-6-13(2)12-21)20-11-14-7-8-16(22-3)15(18)10-14;/h7-8,10,13H,4-6,9,11-12H2,1-3H3,(H,19,20);1H.
What are the key properties of N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 435.33 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111143913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).