2-benzyl-3-[(2,5-dimethylfuran-3-yl)methyl]-1,1-dimethylguanidine;hydroiodide

C17H24IN3O — CID 111580768

IUPAC2-benzyl-3-[(2,5-dimethylfuran-3-yl)methyl]-1,1-dimethylguanidine;hydroiodide
SMILESCc1cc(CN/C(=N/Cc2ccccc2)N(C)C)c(C)o1.I
InChIInChI=1S/C17H23N3O.HI/c1-13-10-16(14(2)21-13)12-19-17(20(3)4)18-11-15-8-6-5-7-9-15;/h5-10H,11-12H2,1-4H3,(H,18,19);1H
InChIKeyCVWOSXOOWWOXFZ-UHFFFAOYSA-N
MW413.30 g/mol
LogP3.72
Rot. Bonds4

About 2-benzyl-3-[(2,5-dimethylfuran-3-yl)methyl]-1,1-dimethylguanidine;hydroiodide

2-benzyl-3-[(2,5-dimethylfuran-3-yl)methyl]-1,1-dimethylguanidine;hydroiodide (PubChem CID 111580768) has the molecular formula C17H24IN3O and a molecular weight of 413.30 g/mol. Its IUPAC name is 2-benzyl-3-[(2,5-dimethylfuran-3-yl)methyl]-1,1-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-3-[(2,5-dimethylfuran-3-yl)methyl]-1,1-dimethylguanidine;hydroiodide
PubChem CID111580768
Molecular FormulaC17H24IN3O
Molecular Weight413.30 g/mol
Exact Mass413.10
IUPAC Name2-benzyl-3-[(2,5-dimethylfuran-3-yl)methyl]-1,1-dimethylguanidine;hydroiodide
SMILESCc1cc(CN/C(=N/Cc2ccccc2)N(C)C)c(C)o1.I
InChIInChI=1S/C17H23N3O.HI/c1-13-10-16(14(2)21-13)12-19-17(20(3)4)18-11-15-8-6-5-7-9-15;/h5-10H,11-12H2,1-4H3,(H,18,19);1H
InChIKeyCVWOSXOOWWOXFZ-UHFFFAOYSA-N
XLogP3.72
TPSA40.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 53.72
H-Bond Donors ≤ 51
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-benzyl-3-[(2-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111026676
ethyl 5-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]furan-2-carboxylate;hydroiodide
CID 111859518
4-[[[[(2,5-dimethylfuran-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111580568
2-benzyl-1,1-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 111602407
2-benzyl-1,1-dimethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111045119
2-benzyl-3-[(4-cyanophenyl)methyl]-1,1-dimethylguanidine
CID 111052373
3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,1-dimethylguanidine;hydroiodide
CID 111034192
2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
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-difluoroethyl)-1,1-dimethylguanidine;hydroiodide
CID 111757669

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(2,5-dimethylfuran-3-yl)methyl]-1,1-dimethylguanidine;hydroiodide?
The IUPAC name of 2-benzyl-3-[(2,5-dimethylfuran-3-yl)methyl]-1,1-dimethylguanidine;hydroiodide (CID 111580768) is 2-benzyl-3-[(2,5-dimethylfuran-3-yl)methyl]-1,1-dimethylguanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-3-[(2,5-dimethylfuran-3-yl)methyl]-1,1-dimethylguanidine;hydroiodide?
The canonical SMILES for 2-benzyl-3-[(2,5-dimethylfuran-3-yl)methyl]-1,1-dimethylguanidine;hydroiodide is Cc1cc(CN/C(=N/Cc2ccccc2)N(C)C)c(C)o1.I.
What is the InChIKey of 2-benzyl-3-[(2,5-dimethylfuran-3-yl)methyl]-1,1-dimethylguanidine;hydroiodide?
The InChIKey is CVWOSXOOWWOXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O.HI/c1-13-10-16(14(2)21-13)12-19-17(20(3)4)18-11-15-8-6-5-7-9-15;/h5-10H,11-12H2,1-4H3,(H,18,19);1H.
What are the key properties of 2-benzyl-3-[(2,5-dimethylfuran-3-yl)methyl]-1,1-dimethylguanidine;hydroiodide?
2-benzyl-3-[(2,5-dimethylfuran-3-yl)methyl]-1,1-dimethylguanidine;hydroiodide has a molecular weight of 413.30 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(2,5-dimethylfuran-3-yl)methyl]-1,1-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111580768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).