1-(cyclobutylmethyl)-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide

C15H21FIN3O2 — CID 119121390

IUPAC1-(cyclobutylmethyl)-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1cc(F)cc2c1OCOC2)NCC1CCC1
InChIInChI=1S/C15H20FN3O2.HI/c16-13-4-11(14-12(5-13)8-20-9-21-14)7-19-15(17)18-6-10-2-1-3-10;/h4-5,10H,1-3,6-9H2,(H3,17,18,19);1H
InChIKeyKLUADJICVCLKKA-UHFFFAOYSA-N
MW421.25 g/mol
LogP2.51
Rot. Bonds4

About 1-(cyclobutylmethyl)-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide

1-(cyclobutylmethyl)-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide (PubChem CID 119121390) has the molecular formula C15H21FIN3O2 and a molecular weight of 421.25 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide
PubChem CID119121390
Molecular FormulaC15H21FIN3O2
Molecular Weight421.25 g/mol
Exact Mass421.07
IUPAC Name1-(cyclobutylmethyl)-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1cc(F)cc2c1OCOC2)NCC1CCC1
InChIInChI=1S/C15H20FN3O2.HI/c16-13-4-11(14-12(5-13)8-20-9-21-14)7-19-15(17)18-6-10-2-1-3-10;/h4-5,10H,1-3,6-9H2,(H3,17,18,19);1H
InChIKeyKLUADJICVCLKKA-UHFFFAOYSA-N
XLogP2.51
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 52.51
H-Bond Donors ≤ 52
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

1-(cyclobutylmethyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119151396
1-(cyclohexylmethyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119130299
1-cyclopentyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine
CID 119119397
2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide
CID 119163658
N-(cyclohexylmethyl)-6-fluoro-4H-1,3-benzodioxine-8-carboxamide
CID 68649183
N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 119121394
2-[(3-bromo-5-fluorophenyl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
CID 111076970
N-ethyl-N'-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 119130063
1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 119141002
N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]cyclopropanecarboxamide
CID 2811098
1-(cyclobutylmethyl)-2-[(4-fluorophenyl)methyl]guanidine
CID 111025727
(6-fluoro-4H-1,3-benzodioxin-8-yl)methanol
CID 2779909

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(cyclobutylmethyl)-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide (CID 119121390) is 1-(cyclobutylmethyl)-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclobutylmethyl)-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(cyclobutylmethyl)-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide is I.N/C(=N\Cc1cc(F)cc2c1OCOC2)NCC1CCC1.
What is the InChIKey of 1-(cyclobutylmethyl)-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide?
The InChIKey is KLUADJICVCLKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O2.HI/c16-13-4-11(14-12(5-13)8-20-9-21-14)7-19-15(17)18-6-10-2-1-3-10;/h4-5,10H,1-3,6-9H2,(H3,17,18,19);1H.
What are the key properties of 1-(cyclobutylmethyl)-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide?
1-(cyclobutylmethyl)-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide has a molecular weight of 421.25 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119121390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).