1-ethyl-3-[2-(2-fluorophenoxy)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

C23H33FIN3O4 — CID 111969034

IUPAC1-ethyl-3-[2-(2-fluorophenoxy)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCC(CC)Oc1ccccc1F.I
InChIInChI=1S/C23H32FN3O4.HI/c1-6-17(31-19-11-9-8-10-18(19)24)15-27-23(25-7-2)26-14-16-12-20(28-3)22(30-5)21(13-16)29-4;/h8-13,17H,6-7,14-15H2,1-5H3,(H2,25,26,27);1H
InChIKeyLJUXJYVSSDSINQ-UHFFFAOYSA-N
MW561.44 g/mol
LogP4.38
Rot. Bonds11

About 1-ethyl-3-[2-(2-fluorophenoxy)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(2-fluorophenoxy)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111969034) has the molecular formula C23H33FIN3O4 and a molecular weight of 561.44 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-fluorophenoxy)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-fluorophenoxy)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111969034
Molecular FormulaC23H33FIN3O4
Molecular Weight561.44 g/mol
Exact Mass561.15
IUPAC Name1-ethyl-3-[2-(2-fluorophenoxy)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCC(CC)Oc1ccccc1F.I
InChIInChI=1S/C23H32FN3O4.HI/c1-6-17(31-19-11-9-8-10-18(19)24)15-27-23(25-7-2)26-14-16-12-20(28-3)22(30-5)21(13-16)29-4;/h8-13,17H,6-7,14-15H2,1-5H3,(H2,25,26,27);1H
InChIKeyLJUXJYVSSDSINQ-UHFFFAOYSA-N
XLogP4.38
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.44
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-3-[2-(2-fluorophenoxy)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111969035
1-ethyl-3-[2-(2-fluorophenoxy)butyl]-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111985911
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111503541
1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376996
1-ethyl-3-(2-phenylpropyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111343239
1-ethyl-3-[2-(4-methoxyphenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111788699
1-[2-(dimethylamino)-3-phenylpropyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377404
1-ethyl-3-[2-(2-fluorophenoxy)butyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111968292
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377752
1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111659313
1-ethyl-3-(1-phenylethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 110949069
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111684319

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-fluorophenoxy)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-fluorophenoxy)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111969034) is 1-ethyl-3-[2-(2-fluorophenoxy)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-fluorophenoxy)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-fluorophenoxy)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCC(CC)Oc1ccccc1F.I.
What is the InChIKey of 1-ethyl-3-[2-(2-fluorophenoxy)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is LJUXJYVSSDSINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O4.HI/c1-6-17(31-19-11-9-8-10-18(19)24)15-27-23(25-7-2)26-14-16-12-20(28-3)22(30-5)21(13-16)29-4;/h8-13,17H,6-7,14-15H2,1-5H3,(H2,25,26,27);1H.
What are the key properties of 1-ethyl-3-[2-(2-fluorophenoxy)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(2-fluorophenoxy)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 561.44 g/mol, XLogP of 4.38, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-fluorophenoxy)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111969034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).