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

C13H21FIN3O — CID 111231644

IUPAC1-(2-ethoxyethyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCOCCN/C(=N\C)NCc1ccc(F)cc1.I
InChIInChI=1S/C13H20FN3O.HI/c1-3-18-9-8-16-13(15-2)17-10-11-4-6-12(14)7-5-11;/h4-7H,3,8-10H2,1-2H3,(H2,15,16,17);1H
InChIKeyGGEZACSGBZXJLK-UHFFFAOYSA-N
MW381.23 g/mol
LogP2.15
Rot. Bonds6

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

1-(2-ethoxyethyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111231644) has the molecular formula C13H21FIN3O and a molecular weight of 381.23 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111231644
Molecular FormulaC13H21FIN3O
Molecular Weight381.23 g/mol
Exact Mass381.07
IUPAC Name1-(2-ethoxyethyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCOCCN/C(=N\C)NCc1ccc(F)cc1.I
InChIInChI=1S/C13H20FN3O.HI/c1-3-18-9-8-16-13(15-2)17-10-11-4-6-12(14)7-5-11;/h4-7H,3,8-10H2,1-2H3,(H2,15,16,17);1H
InChIKeyGGEZACSGBZXJLK-UHFFFAOYSA-N
XLogP2.15
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 52.15
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-(4-ethoxybutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231766
1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111230626
1-[(4-bromo-3-fluorophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111566912
1-(2-ethoxyethyl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111896666
1-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111228815
1-[4-(4-fluorophenoxy)butyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111233202
1-[(4-fluorophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
CID 111231480
1-(2-ethoxyethyl)-2-methyl-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 111896601
1-(2-ethoxyethyl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111894589
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111229435
1-(2-butoxyethyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229636
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111894724

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2-ethoxyethyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (CID 111231644) is 1-(2-ethoxyethyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-ethoxyethyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2-ethoxyethyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is CCOCCN/C(=N\C)NCc1ccc(F)cc1.I.
What is the InChIKey of 1-(2-ethoxyethyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is GGEZACSGBZXJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O.HI/c1-3-18-9-8-16-13(15-2)17-10-11-4-6-12(14)7-5-11;/h4-7H,3,8-10H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of 1-(2-ethoxyethyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
1-(2-ethoxyethyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 381.23 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111231644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).