2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide

C16H23FIN3O — CID 111084738

IUPAC2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
SMILESCc1c(C/N=C(\N)NCCC(C)C)oc2ccc(F)cc12.I
InChIInChI=1S/C16H22FN3O.HI/c1-10(2)6-7-19-16(18)20-9-15-11(3)13-8-12(17)4-5-14(13)21-15;/h4-5,8,10H,6-7,9H2,1-3H3,(H3,18,19,20);1H
InChIKeyGDVGTVBWPBPANF-UHFFFAOYSA-N
MW419.28 g/mol
LogP3.95
Rot. Bonds5

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

2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 111084738) has the molecular formula C16H23FIN3O and a molecular weight of 419.28 g/mol. Its IUPAC name is 2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
PubChem CID111084738
Molecular FormulaC16H23FIN3O
Molecular Weight419.28 g/mol
Exact Mass419.09
IUPAC Name2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
SMILESCc1c(C/N=C(\N)NCCC(C)C)oc2ccc(F)cc12.I
InChIInChI=1S/C16H22FN3O.HI/c1-10(2)6-7-19-16(18)20-9-15-11(3)13-8-12(17)4-5-14(13)21-15;/h4-5,8,10H,6-7,9H2,1-3H3,(H3,18,19,20);1H
InChIKeyGDVGTVBWPBPANF-UHFFFAOYSA-N
XLogP3.95
TPSA63.55 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-[(3-methyl-1-benzofuran-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111814257
2-[(2-bromo-5-fluorophenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111045740
1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021018
1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111344623
2-[(4-fluoro-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111038487
1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-prop-2-enylguanidine
CID 110980417
1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(3-hydroxy-4-methylpentyl)urea
CID 111505327
2-(1-benzofuran-2-ylmethyl)-1-(3-methylbutyl)guanidine;hydroiodide
CID 111071333
3-amino-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]butanamide;hydrochloride
CID 119754076
1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626880
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111814247
1-(3-methylbutyl)-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111046250

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide (CID 111084738) is 2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide is Cc1c(C/N=C(\N)NCCC(C)C)oc2ccc(F)cc12.I.
What is the InChIKey of 2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is GDVGTVBWPBPANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O.HI/c1-10(2)6-7-19-16(18)20-9-15-11(3)13-8-12(17)4-5-14(13)21-15;/h4-5,8,10H,6-7,9H2,1-3H3,(H3,18,19,20);1H.
What are the key properties of 2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 419.28 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111084738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).