1-[(4-bromo-3-fluorophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide

C13H20BrFIN3O — CID 111566912

IUPAC1-[(4-bromo-3-fluorophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
SMILESCCOCCN/C(=N\C)NCc1ccc(Br)c(F)c1.I
InChIInChI=1S/C13H19BrFN3O.HI/c1-3-19-7-6-17-13(16-2)18-9-10-4-5-11(14)12(15)8-10;/h4-5,8H,3,6-7,9H2,1-2H3,(H2,16,17,18);1H
InChIKeyXVWMIEYVAPYHQN-UHFFFAOYSA-N
MW460.13 g/mol
LogP2.91
Rot. Bonds6

About 1-[(4-bromo-3-fluorophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide

1-[(4-bromo-3-fluorophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide (PubChem CID 111566912) has the molecular formula C13H20BrFIN3O and a molecular weight of 460.13 g/mol. Its IUPAC name is 1-[(4-bromo-3-fluorophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-bromo-3-fluorophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
PubChem CID111566912
Molecular FormulaC13H20BrFIN3O
Molecular Weight460.13 g/mol
Exact Mass458.98
IUPAC Name1-[(4-bromo-3-fluorophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
SMILESCCOCCN/C(=N\C)NCc1ccc(Br)c(F)c1.I
InChIInChI=1S/C13H19BrFN3O.HI/c1-3-19-7-6-17-13(16-2)18-9-10-4-5-11(14)12(15)8-10;/h4-5,8H,3,6-7,9H2,1-2H3,(H2,16,17,18);1H
InChIKeyXVWMIEYVAPYHQN-UHFFFAOYSA-N
XLogP2.91
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.13
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethoxyethyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231644
1-(3-ethoxypropyl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine
CID 111222577
1-(2-ethoxyethyl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111896934
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 111846772
1-[(4-bromo-3-fluorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111264477
1-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine
CID 111844727
1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111126942
1-(4-ethoxybutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231766
1-[(4-bromo-3-fluorophenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111700074
1-[(4-bromo-3-fluorophenyl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111532768
1-[(5-bromo-2-fluorophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111946153
1-[(3-cyanophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111896348

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3-fluorophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4-bromo-3-fluorophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide (CID 111566912) is 1-[(4-bromo-3-fluorophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-bromo-3-fluorophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-bromo-3-fluorophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide is CCOCCN/C(=N\C)NCc1ccc(Br)c(F)c1.I.
What is the InChIKey of 1-[(4-bromo-3-fluorophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
The InChIKey is XVWMIEYVAPYHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN3O.HI/c1-3-19-7-6-17-13(16-2)18-9-10-4-5-11(14)12(15)8-10;/h4-5,8H,3,6-7,9H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-[(4-bromo-3-fluorophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
1-[(4-bromo-3-fluorophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide has a molecular weight of 460.13 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3-fluorophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111566912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).