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

C18H20F2IN3O2 — CID 119131007

IUPAC1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(F)cc1)NCc1cc(F)cc2c1OCOC2.I
InChIInChI=1S/C18H19F2N3O2.HI/c1-21-18(22-8-12-2-4-15(19)5-3-12)23-9-13-6-16(20)7-14-10-24-11-25-17(13)14;/h2-7H,8-11H2,1H3,(H2,21,22,23);1H
InChIKeyNGEFVHNDQLDDKO-UHFFFAOYSA-N
MW475.28 g/mol
LogP3.31
Rot. Bonds4

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

1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 119131007) has the molecular formula C18H20F2IN3O2 and a molecular weight of 475.28 g/mol. Its IUPAC name is 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID119131007
Molecular FormulaC18H20F2IN3O2
Molecular Weight475.28 g/mol
Exact Mass475.06
IUPAC Name1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(F)cc1)NCc1cc(F)cc2c1OCOC2.I
InChIInChI=1S/C18H19F2N3O2.HI/c1-21-18(22-8-12-2-4-15(19)5-3-12)23-9-13-6-16(20)7-14-10-24-11-25-17(13)14;/h2-7H,8-11H2,1H3,(H2,21,22,23);1H
InChIKeyNGEFVHNDQLDDKO-UHFFFAOYSA-N
XLogP3.31
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.28
LogP ≤ 53.31
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-[(2-chlorophenyl)methyl]-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-methylguanidine;hydroiodide
CID 119130532
1-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 119131003
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394166
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111889916
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377253
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556206
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199169
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377254
3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111307119
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111589505
1-[(2,5-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111782897
3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 111307120

Frequently Asked Questions

What is the IUPAC name of 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (CID 119131007) is 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccc(F)cc1)NCc1cc(F)cc2c1OCOC2.I.
What is the InChIKey of 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is NGEFVHNDQLDDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O2.HI/c1-21-18(22-8-12-2-4-15(19)5-3-12)23-9-13-6-16(20)7-14-10-24-11-25-17(13)14;/h2-7H,8-11H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 475.28 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 119131007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).