1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide

C16H27FIN3O3 — CID 111797905

IUPAC1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(O)c(F)c1)NCCCOCCOC.I
InChIInChI=1S/C16H26FN3O3.HI/c1-3-18-16(19-7-4-8-23-10-9-22-2)20-12-13-5-6-15(21)14(17)11-13;/h5-6,11,21H,3-4,7-10,12H2,1-2H3,(H2,18,19,20);1H
InChIKeyOAKHAXSQSBWIGH-UHFFFAOYSA-N
MW455.31 g/mol
LogP2.26
Rot. Bonds10

About 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide

1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide (PubChem CID 111797905) has the molecular formula C16H27FIN3O3 and a molecular weight of 455.31 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
PubChem CID111797905
Molecular FormulaC16H27FIN3O3
Molecular Weight455.31 g/mol
Exact Mass455.11
IUPAC Name1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(O)c(F)c1)NCCCOCCOC.I
InChIInChI=1S/C16H26FN3O3.HI/c1-3-18-16(19-7-4-8-23-10-9-22-2)20-12-13-5-6-15(21)14(17)11-13;/h5-6,11,21H,3-4,7-10,12H2,1-2H3,(H2,18,19,20);1H
InChIKeyOAKHAXSQSBWIGH-UHFFFAOYSA-N
XLogP2.26
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.31
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111790463
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405489
2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111404306
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111833623
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(3-methoxypropyl)guanidine
CID 110976361
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111876974
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111794038
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111797691
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111243949
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]guanidine
CID 111797692
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111131067
1-(3-ethoxypropyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111439325

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide (CID 111797905) is 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(O)c(F)c1)NCCCOCCOC.I.
What is the InChIKey of 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The InChIKey is OAKHAXSQSBWIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3O3.HI/c1-3-18-16(19-7-4-8-23-10-9-22-2)20-12-13-5-6-15(21)14(17)11-13;/h5-6,11,21H,3-4,7-10,12H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide has a molecular weight of 455.31 g/mol, XLogP of 2.26, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111797905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).