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

C16H25FIN3O2 — CID 111501906

IUPAC1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(C)Oc1ccccc1F)NCC1CCCO1.I
InChIInChI=1S/C16H24FN3O2.HI/c1-12(22-15-8-4-3-7-14(15)17)10-19-16(18-2)20-11-13-6-5-9-21-13;/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3,(H2,18,19,20);1H
InChIKeyIDXVOSJVRUEIOO-UHFFFAOYSA-N
MW437.30 g/mol
LogP2.56
Rot. Bonds6

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

1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111501906) has the molecular formula C16H25FIN3O2 and a molecular weight of 437.30 g/mol. Its IUPAC name is 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111501906
Molecular FormulaC16H25FIN3O2
Molecular Weight437.30 g/mol
Exact Mass437.10
IUPAC Name1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(C)Oc1ccccc1F)NCC1CCCO1.I
InChIInChI=1S/C16H24FN3O2.HI/c1-12(22-15-8-4-3-7-14(15)17)10-19-16(18-2)20-11-13-6-5-9-21-13;/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3,(H2,18,19,20);1H
InChIKeyIDXVOSJVRUEIOO-UHFFFAOYSA-N
XLogP2.56
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.30
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methoxyphenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111502914
1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111968367
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111502600
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137002
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111792237
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111684912
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111494981
N-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111685041
1-[2-(2-fluorophenoxy)propyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111685027
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111685023
1-benzyl-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine
CID 111492876
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111685068

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111501906) is 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCC(C)Oc1ccccc1F)NCC1CCCO1.I.
What is the InChIKey of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is IDXVOSJVRUEIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O2.HI/c1-12(22-15-8-4-3-7-14(15)17)10-19-16(18-2)20-11-13-6-5-9-21-13;/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 437.30 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111501906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).