2-benzyl-3-[(2-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide

C17H21FIN3 — CID 111026676

IUPAC2-benzyl-3-[(2-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide
SMILESCN(C)/C(=N\Cc1ccccc1)NCc1ccccc1F.I
InChIInChI=1S/C17H20FN3.HI/c1-21(2)17(19-12-14-8-4-3-5-9-14)20-13-15-10-6-7-11-16(15)18;/h3-11H,12-13H2,1-2H3,(H,19,20);1H
InChIKeyHSCMYEVFIXNYMH-UHFFFAOYSA-N
MW413.28 g/mol
LogP3.65
Rot. Bonds4

About 2-benzyl-3-[(2-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide

2-benzyl-3-[(2-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide (PubChem CID 111026676) has the molecular formula C17H21FIN3 and a molecular weight of 413.28 g/mol. Its IUPAC name is 2-benzyl-3-[(2-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-3-[(2-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide
PubChem CID111026676
Molecular FormulaC17H21FIN3
Molecular Weight413.28 g/mol
Exact Mass413.08
IUPAC Name2-benzyl-3-[(2-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide
SMILESCN(C)/C(=N\Cc1ccccc1)NCc1ccccc1F.I
InChIInChI=1S/C17H20FN3.HI/c1-21(2)17(19-12-14-8-4-3-5-9-14)20-13-15-10-6-7-11-16(15)18;/h3-11H,12-13H2,1-2H3,(H,19,20);1H
InChIKeyHSCMYEVFIXNYMH-UHFFFAOYSA-N
XLogP3.65
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-benzyl-3-[2-(2,5-difluorophenyl)ethyl]-1,1-dimethylguanidine;hydroiodide
CID 111600874
2-benzyl-3-[(2,5-dimethylfuran-3-yl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111580768
2-benzyl-3-(2,2-difluoroethyl)-1,1-dimethylguanidine;hydroiodide
CID 111757669
2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
2-benzyl-1,1-dimethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111045119
3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N,N-dimethylpropanamide
CID 111068269
2-benzyl-3-[(4-cyanophenyl)methyl]-1,1-dimethylguanidine
CID 111052373
2-benzyl-3-[2-(2-methoxyphenyl)ethyl]-1,1-dimethylguanidine;hydroiodide
CID 111030115
4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]benzamide
CID 111030268
2-benzyl-3-[[4-(ethoxymethyl)phenyl]methyl]-1,1-dimethylguanidine
CID 111054171
2-benzyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111817493
2-benzyl-3-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,1-dimethylguanidine;hydroiodide
CID 111823732

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(2-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide?
The IUPAC name of 2-benzyl-3-[(2-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide (CID 111026676) is 2-benzyl-3-[(2-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-3-[(2-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide?
The canonical SMILES for 2-benzyl-3-[(2-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide is CN(C)/C(=N\Cc1ccccc1)NCc1ccccc1F.I.
What is the InChIKey of 2-benzyl-3-[(2-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide?
The InChIKey is HSCMYEVFIXNYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3.HI/c1-21(2)17(19-12-14-8-4-3-5-9-14)20-13-15-10-6-7-11-16(15)18;/h3-11H,12-13H2,1-2H3,(H,19,20);1H.
What are the key properties of 2-benzyl-3-[(2-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide?
2-benzyl-3-[(2-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide has a molecular weight of 413.28 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(2-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111026676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).