N-ethyl-N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide

C18H27FIN3O2 — CID 119130063

IUPACN-ethyl-N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(F)cc2c1OCOC2)N1CCCC(C)C1.I
InChIInChI=1S/C18H26FN3O2.HI/c1-3-20-18(22-6-4-5-13(2)10-22)21-9-14-7-16(19)8-15-11-23-12-24-17(14)15;/h7-8,13H,3-6,9-12H2,1-2H3,(H,20,21);1H
InChIKeySOZMCUBQVHIPNP-UHFFFAOYSA-N
MW463.34 g/mol
LogP3.51
Rot. Bonds3

About N-ethyl-N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 119130063) has the molecular formula C18H27FIN3O2 and a molecular weight of 463.34 g/mol. Its IUPAC name is N-ethyl-N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
PubChem CID119130063
Molecular FormulaC18H27FIN3O2
Molecular Weight463.34 g/mol
Exact Mass463.11
IUPAC NameN-ethyl-N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(F)cc2c1OCOC2)N1CCCC(C)C1.I
InChIInChI=1S/C18H26FN3O2.HI/c1-3-20-18(22-6-4-5-13(2)10-22)21-9-14-7-16(19)8-15-11-23-12-24-17(14)15;/h7-8,13H,3-6,9-12H2,1-2H3,(H,20,21);1H
InChIKeySOZMCUBQVHIPNP-UHFFFAOYSA-N
XLogP3.51
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.34
LogP ≤ 53.51
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-ethyl-N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119142782
N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956609
N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728356
1-(1-cyclopropylpyrrolidin-3-yl)-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide
CID 119150322
N-ethyl-N'-[(4-fluorophenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144647
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine
CID 119150760
N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961978
N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527130
ethyl 1-[N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994844
N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111143913
N'-[[2-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide
CID 111145326
N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144139

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide (CID 119130063) is N-ethyl-N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cc(F)cc2c1OCOC2)N1CCCC(C)C1.I.
What is the InChIKey of N-ethyl-N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is SOZMCUBQVHIPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O2.HI/c1-3-20-18(22-6-4-5-13(2)10-22)21-9-14-7-16(19)8-15-11-23-12-24-17(14)15;/h7-8,13H,3-6,9-12H2,1-2H3,(H,20,21);1H.
What are the key properties of N-ethyl-N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 463.34 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119130063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).