1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[4-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide

C25H35FIN3O3 — CID 109476102

IUPAC1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[4-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCC(CN/C(=N\C)NCc1ccc(COC2CCOCC2)cc1)Oc1cccc(F)c1.I
InChIInChI=1S/C25H34FN3O3.HI/c1-3-22(32-24-6-4-5-21(26)15-24)17-29-25(27-2)28-16-19-7-9-20(10-8-19)18-31-23-11-13-30-14-12-23;/h4-10,15,22-23H,3,11-14,16-18H2,1-2H3,(H2,27,28,29);1H
InChIKeyPELGUHWPCOKTHW-UHFFFAOYSA-N
MW571.48 g/mol
LogP4.66
Rot. Bonds10

About 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[4-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide

1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[4-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 109476102) has the molecular formula C25H35FIN3O3 and a molecular weight of 571.48 g/mol. Its IUPAC name is 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[4-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[4-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID109476102
Molecular FormulaC25H35FIN3O3
Molecular Weight571.48 g/mol
Exact Mass571.17
IUPAC Name1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[4-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCC(CN/C(=N\C)NCc1ccc(COC2CCOCC2)cc1)Oc1cccc(F)c1.I
InChIInChI=1S/C25H34FN3O3.HI/c1-3-22(32-24-6-4-5-21(26)15-24)17-29-25(27-2)28-16-19-7-9-20(10-8-19)18-31-23-11-13-30-14-12-23;/h4-10,15,22-23H,3,11-14,16-18H2,1-2H3,(H2,27,28,29);1H
InChIKeyPELGUHWPCOKTHW-UHFFFAOYSA-N
XLogP4.66
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.48
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-[[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109475318
1-(cyclopropylmethyl)-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
CID 109475245
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 109476169
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 109476163
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 109475317
1-[2-(3-fluorophenoxy)butyl]-2,3-dimethylguanidine
CID 111970146
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 109475257
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111763594
methyl 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 109475358
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methylsulfanylpropyl)guanidine;hydroiodide
CID 109475948
1-[2-(3-fluorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111503140
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 109475142

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[4-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[4-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 109476102) is 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[4-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[4-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[4-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide is CCC(CN/C(=N\C)NCc1ccc(COC2CCOCC2)cc1)Oc1cccc(F)c1.I.
What is the InChIKey of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[4-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is PELGUHWPCOKTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O3.HI/c1-3-22(32-24-6-4-5-21(26)15-24)17-29-25(27-2)28-16-19-7-9-20(10-8-19)18-31-23-11-13-30-14-12-23;/h4-10,15,22-23H,3,11-14,16-18H2,1-2H3,(H2,27,28,29);1H.
What are the key properties of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[4-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[4-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 571.48 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[4-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109476102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).