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

C18H21FIN3O3 — CID 119163658

IUPAC2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide
SMILESCOCc1ccccc1N/C(N)=N/Cc1cc(F)cc2c1OCOC2.I
InChIInChI=1S/C18H20FN3O3.HI/c1-23-9-12-4-2-3-5-16(12)22-18(20)21-8-13-6-15(19)7-14-10-24-11-25-17(13)14;/h2-7H,8-11H2,1H3,(H3,20,21,22);1H
InChIKeyDKRGYDOORHBSHY-UHFFFAOYSA-N
MW473.29 g/mol
LogP3.38
Rot. Bonds5

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

2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide (PubChem CID 119163658) has the molecular formula C18H21FIN3O3 and a molecular weight of 473.29 g/mol. Its IUPAC name is 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide
PubChem CID119163658
Molecular FormulaC18H21FIN3O3
Molecular Weight473.29 g/mol
Exact Mass473.06
IUPAC Name2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide
SMILESCOCc1ccccc1N/C(N)=N/Cc1cc(F)cc2c1OCOC2.I
InChIInChI=1S/C18H20FN3O3.HI/c1-23-9-12-4-2-3-5-16(12)22-18(20)21-8-13-6-15(19)7-14-10-24-11-25-17(13)14;/h2-7H,8-11H2,1H3,(H3,20,21,22);1H
InChIKeyDKRGYDOORHBSHY-UHFFFAOYSA-N
XLogP3.38
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.29
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide
CID 119121390
1-(3,4-dimethoxyphenyl)-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine
CID 111069968
1-[2-(methoxymethyl)phenyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 119163631
1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 119141002
1-[2-(methoxymethyl)phenyl]-2-[(6-methyl-3-pyridinyl)methyl]guanidine
CID 119163637
2-[(2,6-dimethylpyrimidin-4-yl)methyl]-1-[2-(methoxymethyl)phenyl]guanidine
CID 120913688
2-(2-chloroprop-2-enyl)-1-[2-(methoxymethyl)phenyl]guanidine
CID 119163681
methyl 2-amino-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)propanoate
CID 170883507
1-[2-(methoxymethyl)phenyl]-2-[(1-methylimidazol-2-yl)methyl]guanidine;hydroiodide
CID 119163660
2-[(1S)-1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]propyl]phenol
CID 99701469
1-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 119131003
(6-fluoro-4H-1,3-benzodioxin-8-yl)methanol
CID 2779909

Frequently Asked Questions

What is the IUPAC name of 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide?
The IUPAC name of 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide (CID 119163658) is 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide is COCc1ccccc1N/C(N)=N/Cc1cc(F)cc2c1OCOC2.I.
What is the InChIKey of 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide?
The InChIKey is DKRGYDOORHBSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3.HI/c1-23-9-12-4-2-3-5-16(12)22-18(20)21-8-13-6-15(19)7-14-10-24-11-25-17(13)14;/h2-7H,8-11H2,1H3,(H3,20,21,22);1H.
What are the key properties of 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide?
2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide has a molecular weight of 473.29 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 119163658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).