1-[(2,5-dimethylfuran-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide

C17H23FIN3O — CID 111580780

IUPAC1-[(2,5-dimethylfuran-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(C)c(F)c1)NCc1cc(C)oc1C.I
InChIInChI=1S/C17H22FN3O.HI/c1-11-5-6-14(8-16(11)18)9-20-17(19-4)21-10-15-7-12(2)22-13(15)3;/h5-8H,9-10H2,1-4H3,(H2,19,20,21);1H
InChIKeyOBCXOIZCDFXGJB-UHFFFAOYSA-N
MW431.29 g/mol
LogP3.83
Rot. Bonds4

About 1-[(2,5-dimethylfuran-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide

1-[(2,5-dimethylfuran-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111580780) has the molecular formula C17H23FIN3O and a molecular weight of 431.29 g/mol. Its IUPAC name is 1-[(2,5-dimethylfuran-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,5-dimethylfuran-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111580780
Molecular FormulaC17H23FIN3O
Molecular Weight431.29 g/mol
Exact Mass431.09
IUPAC Name1-[(2,5-dimethylfuran-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(C)c(F)c1)NCc1cc(C)oc1C.I
InChIInChI=1S/C17H22FN3O.HI/c1-11-5-6-14(8-16(11)18)9-20-17(19-4)21-10-15-7-12(2)22-13(15)3;/h5-8H,9-10H2,1-4H3,(H2,19,20,21);1H
InChIKeyOBCXOIZCDFXGJB-UHFFFAOYSA-N
XLogP3.83
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 53.83
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

1-[(2,5-dimethylfuran-3-yl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111580588
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 111846654
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine
CID 111580691
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979148
1-[(2,5-dimethylfuran-3-yl)methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine
CID 111580573
N-[2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111844521
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216563
1-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111847075
1-[(2,5-dimethylfuran-3-yl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111580762
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111602426
1-[(2,5-dimethylfuran-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111580450
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111135631

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylfuran-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2,5-dimethylfuran-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111580780) is 1-[(2,5-dimethylfuran-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2,5-dimethylfuran-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2,5-dimethylfuran-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccc(C)c(F)c1)NCc1cc(C)oc1C.I.
What is the InChIKey of 1-[(2,5-dimethylfuran-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is OBCXOIZCDFXGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O.HI/c1-11-5-6-14(8-16(11)18)9-20-17(19-4)21-10-15-7-12(2)22-13(15)3;/h5-8H,9-10H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-[(2,5-dimethylfuran-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[(2,5-dimethylfuran-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 431.29 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylfuran-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111580780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).