1-benzyl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide

C17H20F2IN3 — CID 111546324

IUPAC1-benzyl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(F)cc1F)NCc1ccccc1.I
InChIInChI=1S/C17H19F2N3.HI/c1-20-17(22-12-13-5-3-2-4-6-13)21-10-9-14-7-8-15(18)11-16(14)19;/h2-8,11H,9-10,12H2,1H3,(H2,20,21,22);1H
InChIKeyQIXYQGUZLLZQFZ-UHFFFAOYSA-N
MW431.27 g/mol
LogP3.49
Rot. Bonds5

About 1-benzyl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide

1-benzyl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111546324) has the molecular formula C17H20F2IN3 and a molecular weight of 431.27 g/mol. Its IUPAC name is 1-benzyl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111546324
Molecular FormulaC17H20F2IN3
Molecular Weight431.27 g/mol
Exact Mass431.07
IUPAC Name1-benzyl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(F)cc1F)NCc1ccccc1.I
InChIInChI=1S/C17H19F2N3.HI/c1-20-17(22-12-13-5-3-2-4-6-13)21-10-9-14-7-8-15(18)11-16(14)19;/h2-8,11H,9-10,12H2,1H3,(H2,20,21,22);1H
InChIKeyQIXYQGUZLLZQFZ-UHFFFAOYSA-N
XLogP3.49
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.27
LogP ≤ 53.49
H-Bond Donors ≤ 52
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

1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111786978
1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111786979
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111780718
1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111548586
1-benzyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 110954919
1-[2-(2-chlorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111876778
1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111782064
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
1-[2-(2-fluorophenyl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266097
N-benzyl-3-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111903437
1-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111228815
1-[(4-cyanophenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111361790

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-benzyl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111546324) is 1-benzyl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-benzyl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1ccc(F)cc1F)NCc1ccccc1.I.
What is the InChIKey of 1-benzyl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is QIXYQGUZLLZQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3.HI/c1-20-17(22-12-13-5-3-2-4-6-13)21-10-9-14-7-8-15(18)11-16(14)19;/h2-8,11H,9-10,12H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-benzyl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
1-benzyl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 431.27 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111546324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).