1-(4-ethoxybutyl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide

C17H29FIN3O2 — CID 111678445

IUPAC1-(4-ethoxybutyl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCC(C)Oc1ccc(F)cc1.I
InChIInChI=1S/C17H28FN3O2.HI/c1-4-22-12-6-5-11-20-17(19-3)21-13-14(2)23-16-9-7-15(18)8-10-16;/h7-10,14H,4-6,11-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyAZUKHBKOOJLJDY-UHFFFAOYSA-N
MW453.34 g/mol
LogP3.19
Rot. Bonds10

About 1-(4-ethoxybutyl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide

1-(4-ethoxybutyl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111678445) has the molecular formula C17H29FIN3O2 and a molecular weight of 453.34 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111678445
Molecular FormulaC17H29FIN3O2
Molecular Weight453.34 g/mol
Exact Mass453.13
IUPAC Name1-(4-ethoxybutyl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCC(C)Oc1ccc(F)cc1.I
InChIInChI=1S/C17H28FN3O2.HI/c1-4-22-12-6-5-11-20-17(19-3)21-13-14(2)23-16-9-7-15(18)8-10-16;/h7-10,14H,4-6,11-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyAZUKHBKOOJLJDY-UHFFFAOYSA-N
XLogP3.19
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-ethoxybutyl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;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-[2-(4-chlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111680602
1-[2-(2-butoxyethoxy)ethyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111988988
1-[2-(4-fluorophenoxy)propyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111494395
1-(4-ethoxybutyl)-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111679689
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111497509
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111677880
1-(2-ethoxyethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682003
1-(4-ethoxybutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231766
N-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111678241
1-(2-ethoxyethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111682004
1-(2-ethoxyethyl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111896666
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111987520

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(4-ethoxybutyl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide (CID 111678445) is 1-(4-ethoxybutyl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(4-ethoxybutyl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(4-ethoxybutyl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide is CCOCCCCN/C(=N\C)NCC(C)Oc1ccc(F)cc1.I.
What is the InChIKey of 1-(4-ethoxybutyl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is AZUKHBKOOJLJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN3O2.HI/c1-4-22-12-6-5-11-20-17(19-3)21-13-14(2)23-16-9-7-15(18)8-10-16;/h7-10,14H,4-6,11-13H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-(4-ethoxybutyl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
1-(4-ethoxybutyl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 453.34 g/mol, XLogP of 3.19, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111678445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).