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

C24H34FIN4O2 — CID 111969030

IUPAC1-[2-(2-fluorophenoxy)butyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCC(CN/C(=N\C)NCc1ccccc1CN1CCOCC1)Oc1ccccc1F.I
InChIInChI=1S/C24H33FN4O2.HI/c1-3-21(31-23-11-7-6-10-22(23)25)17-28-24(26-2)27-16-19-8-4-5-9-20(19)18-29-12-14-30-15-13-29;/h4-11,21H,3,12-18H2,1-2H3,(H2,26,27,28);1H
InChIKeyUCOIYOBNIKNJOD-UHFFFAOYSA-N
MW556.46 g/mol
LogP3.80
Rot. Bonds9

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

1-[2-(2-fluorophenoxy)butyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111969030) has the molecular formula C24H34FIN4O2 and a molecular weight of 556.46 g/mol. Its IUPAC name is 1-[2-(2-fluorophenoxy)butyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-fluorophenoxy)butyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111969030
Molecular FormulaC24H34FIN4O2
Molecular Weight556.46 g/mol
Exact Mass556.17
IUPAC Name1-[2-(2-fluorophenoxy)butyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCC(CN/C(=N\C)NCc1ccccc1CN1CCOCC1)Oc1ccccc1F.I
InChIInChI=1S/C24H33FN4O2.HI/c1-3-21(31-23-11-7-6-10-22(23)25)17-28-24(26-2)27-16-19-8-4-5-9-20(19)18-29-12-14-30-15-13-29;/h4-11,21H,3,12-18H2,1-2H3,(H2,26,27,28);1H
InChIKeyUCOIYOBNIKNJOD-UHFFFAOYSA-N
XLogP3.80
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.46
LogP ≤ 53.80
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

1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 109476169
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111797142
1-[2-(2-chlorophenoxy)butyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111752825
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine
CID 111227021
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111502610
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111375355
1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111786361
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111375481
1-ethyl-3-[2-(2-fluorophenoxy)butyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111968292
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111011145
N-[2-(2-fluorophenoxy)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111752920
2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111375716

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenoxy)butyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-fluorophenoxy)butyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111969030) is 1-[2-(2-fluorophenoxy)butyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-fluorophenoxy)butyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-fluorophenoxy)butyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCC(CN/C(=N\C)NCc1ccccc1CN1CCOCC1)Oc1ccccc1F.I.
What is the InChIKey of 1-[2-(2-fluorophenoxy)butyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is UCOIYOBNIKNJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O2.HI/c1-3-21(31-23-11-7-6-10-22(23)25)17-28-24(26-2)27-16-19-8-4-5-9-20(19)18-29-12-14-30-15-13-29;/h4-11,21H,3,12-18H2,1-2H3,(H2,26,27,28);1H.
What are the key properties of 1-[2-(2-fluorophenoxy)butyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-[2-(2-fluorophenoxy)butyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 556.46 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenoxy)butyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111969030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).