1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C20H23FIN3O2 — CID 111248992

IUPAC1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(OC)c1)NCc1oc2ccc(F)cc2c1C.I
InChIInChI=1S/C20H22FN3O2.HI/c1-13-17-10-15(21)7-8-18(17)26-19(13)12-24-20(22-2)23-11-14-5-4-6-16(9-14)25-3;/h4-10H,11-12H2,1-3H3,(H2,22,23,24);1H
InChIKeyUAHCYLGUJMZYRD-UHFFFAOYSA-N
MW483.33 g/mol
LogP4.37
Rot. Bonds5

About 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111248992) has the molecular formula C20H23FIN3O2 and a molecular weight of 483.33 g/mol. Its IUPAC name is 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111248992
Molecular FormulaC20H23FIN3O2
Molecular Weight483.33 g/mol
Exact Mass483.08
IUPAC Name1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(OC)c1)NCc1oc2ccc(F)cc2c1C.I
InChIInChI=1S/C20H22FN3O2.HI/c1-13-17-10-15(21)7-8-18(17)26-19(13)12-24-20(22-2)23-11-14-5-4-6-16(9-14)25-3;/h4-10H,11-12H2,1-3H3,(H2,22,23,24);1H
InChIKeyUAHCYLGUJMZYRD-UHFFFAOYSA-N
XLogP4.37
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.33
LogP ≤ 54.37
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-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603811
1-[(3,4-dimethoxyphenyl)methyl]-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111200331
1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215422
1-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250544
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603352
1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350830
1-[(4-fluoro-3-methylphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111250125
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111603543
N-tert-butyl-2-[[N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111385110
1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586772
N-(4-fluorophenyl)-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111251583
1-(1-benzylpiperidin-4-yl)-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine
CID 110985784

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111248992) is 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1cccc(OC)c1)NCc1oc2ccc(F)cc2c1C.I.
What is the InChIKey of 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is UAHCYLGUJMZYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2.HI/c1-13-17-10-15(21)7-8-18(17)26-19(13)12-24-20(22-2)23-11-14-5-4-6-16(9-14)25-3;/h4-10H,11-12H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 483.33 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111248992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).