1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide

C16H27FIN3O — CID 111494981

IUPAC1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(C)C)NCC(C)Oc1ccccc1F.I
InChIInChI=1S/C16H26FN3O.HI/c1-12(2)9-10-19-16(18-4)20-11-13(3)21-15-8-6-5-7-14(15)17;/h5-8,12-13H,9-11H2,1-4H3,(H2,18,19,20);1H
InChIKeyWMHRRXJVNQZDQI-UHFFFAOYSA-N
MW423.31 g/mol
LogP3.42
Rot. Bonds7

About 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide

1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 111494981) has the molecular formula C16H27FIN3O and a molecular weight of 423.31 g/mol. Its IUPAC name is 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
PubChem CID111494981
Molecular FormulaC16H27FIN3O
Molecular Weight423.31 g/mol
Exact Mass423.12
IUPAC Name1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(C)C)NCC(C)Oc1ccccc1F.I
InChIInChI=1S/C16H26FN3O.HI/c1-12(2)9-10-19-16(18-4)20-11-13(3)21-15-8-6-5-7-14(15)17;/h5-8,12-13H,9-11H2,1-4H3,(H2,18,19,20);1H
InChIKeyWMHRRXJVNQZDQI-UHFFFAOYSA-N
XLogP3.42
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-fluorophenoxy)propyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111494721
N-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111685041
1-benzyl-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine
CID 111492876
N-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111683761
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111685023
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111684171
1-[2-(2-fluorophenoxy)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111502172
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111684003
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111502630
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111685032
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111684203
1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111682884

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide (CID 111494981) is 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide is C/N=C(\NCCC(C)C)NCC(C)Oc1ccccc1F.I.
What is the InChIKey of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is WMHRRXJVNQZDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3O.HI/c1-12(2)9-10-19-16(18-4)20-11-13(3)21-15-8-6-5-7-14(15)17;/h5-8,12-13H,9-11H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 423.31 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111494981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).