N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide

C17H25FIN3O2 — CID 110956609

IUPACN-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1cc(F)cc2c1OCOC2)N1CCCC1.I
InChIInChI=1S/C17H24FN3O2.HI/c1-2-19-17(21-7-3-4-8-21)20-6-5-13-9-15(18)10-14-11-22-12-23-16(13)14;/h9-10H,2-8,11-12H2,1H3,(H,19,20);1H
InChIKeyDRFHPPKRFVHMGA-UHFFFAOYSA-N
MW449.31 g/mol
LogP2.91
Rot. Bonds4

About N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 110956609) has the molecular formula C17H25FIN3O2 and a molecular weight of 449.31 g/mol. Its IUPAC name is N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID110956609
Molecular FormulaC17H25FIN3O2
Molecular Weight449.31 g/mol
Exact Mass449.10
IUPAC NameN-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1cc(F)cc2c1OCOC2)N1CCCC1.I
InChIInChI=1S/C17H24FN3O2.HI/c1-2-19-17(21-7-3-4-8-21)20-6-5-13-9-15(18)10-14-11-22-12-23-16(13)14;/h9-10H,2-8,11-12H2,1H3,(H,19,20);1H
InChIKeyDRFHPPKRFVHMGA-UHFFFAOYSA-N
XLogP2.91
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 52.91
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'-[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]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219243
N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728356
N-ethyl-N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 119130063
N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527130
N'-[2-(2,4-difluorophenyl)ethyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111546440
N-ethyl-N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119142782
1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 75371558
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[2-(2-fluorophenyl)ethyl]guanidine
CID 111361837
1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(4-methylcyclohexyl)guanidine
CID 111255619
2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,1,3,3-tetramethylguanidine
CID 111069970
3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methyl-1-pent-4-enylguanidine
CID 109497704

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 110956609) is N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCc1cc(F)cc2c1OCOC2)N1CCCC1.I.
What is the InChIKey of N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is DRFHPPKRFVHMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O2.HI/c1-2-19-17(21-7-3-4-8-21)20-6-5-13-9-15(18)10-14-11-22-12-23-16(13)14;/h9-10H,2-8,11-12H2,1H3,(H,19,20);1H.
What are the key properties of N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 449.31 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110956609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).