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

C23H27FIN3O2 — CID 111263512

IUPACN-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCc1cc(F)cc2c1OCOC2)N1CC=C(c2ccccc2)CC1.I
InChIInChI=1S/C23H26FN3O2.HI/c1-25-23(27-11-8-18(9-12-27)17-5-3-2-4-6-17)26-10-7-19-13-21(24)14-20-15-28-16-29-22(19)20;/h2-6,8,13-14H,7,9-12,15-16H2,1H3,(H,25,26);1H
InChIKeyOXPCBIUFOODICQ-UHFFFAOYSA-N
MW523.39 g/mol
LogP4.22
Rot. Bonds4

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

N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide (PubChem CID 111263512) has the molecular formula C23H27FIN3O2 and a molecular weight of 523.39 g/mol. Its IUPAC name is N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
PubChem CID111263512
Molecular FormulaC23H27FIN3O2
Molecular Weight523.39 g/mol
Exact Mass523.11
IUPAC NameN-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCc1cc(F)cc2c1OCOC2)N1CC=C(c2ccccc2)CC1.I
InChIInChI=1S/C23H26FN3O2.HI/c1-25-23(27-11-8-18(9-12-27)17-5-3-2-4-6-17)26-10-7-19-13-21(24)14-20-15-28-16-29-22(19)20;/h2-6,8,13-14H,7,9-12,15-16H2,1H3,(H,25,26);1H
InChIKeyOXPCBIUFOODICQ-UHFFFAOYSA-N
XLogP4.22
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.39
LogP ≤ 54.22
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-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263513
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111165703
4-(2-chlorophenyl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111177724
4-ethoxy-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111960224
4-(3-chlorophenyl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111186718
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733776
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487946
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199169
ethyl 4-[N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164249
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326167
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734872
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728512

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide (CID 111263512) is N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide is C/N=C(/NCCc1cc(F)cc2c1OCOC2)N1CC=C(c2ccccc2)CC1.I.
What is the InChIKey of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide?
The InChIKey is OXPCBIUFOODICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2.HI/c1-25-23(27-11-8-18(9-12-27)17-5-3-2-4-6-17)26-10-7-19-13-21(24)14-20-15-28-16-29-22(19)20;/h2-6,8,13-14H,7,9-12,15-16H2,1H3,(H,25,26);1H.
What are the key properties of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide?
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide has a molecular weight of 523.39 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111263512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).