1-(3-ethoxypropyl)-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

C20H28FIN4O2 — CID 111224816

IUPAC1-(3-ethoxypropyl)-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1Oc1cccc(F)c1)NCCCOCC.I
InChIInChI=1S/C20H27FN4O2.HI/c1-3-22-20(24-12-7-13-26-4-2)25-15-16-8-6-11-23-19(16)27-18-10-5-9-17(21)14-18;/h5-6,8-11,14H,3-4,7,12-13,15H2,1-2H3,(H2,22,24,25);1H
InChIKeyUMWUSBKSYGTQJK-UHFFFAOYSA-N
MW502.37 g/mol
LogP4.11
Rot. Bonds10

About 1-(3-ethoxypropyl)-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

1-(3-ethoxypropyl)-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111224816) has the molecular formula C20H28FIN4O2 and a molecular weight of 502.37 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111224816
Molecular FormulaC20H28FIN4O2
Molecular Weight502.37 g/mol
Exact Mass502.12
IUPAC Name1-(3-ethoxypropyl)-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1Oc1cccc(F)c1)NCCCOCC.I
InChIInChI=1S/C20H27FN4O2.HI/c1-3-22-20(24-12-7-13-26-4-2)25-15-16-8-6-11-23-19(16)27-18-10-5-9-17(21)14-18;/h5-6,8-11,14H,3-4,7,12-13,15H2,1-2H3,(H2,22,24,25);1H
InChIKeyUMWUSBKSYGTQJK-UHFFFAOYSA-N
XLogP4.11
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.37
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111404060
1-butyl-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111150673
1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407288
1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111343653
1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111652957
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
CID 111280693
1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147081
1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111347631
1-(3-ethoxypropyl)-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111224230
2-(2-ethoxyethyl)-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide
CID 111895756
1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111319066
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004612

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111224816) is 1-(3-ethoxypropyl)-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccnc1Oc1cccc(F)c1)NCCCOCC.I.
What is the InChIKey of 1-(3-ethoxypropyl)-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is UMWUSBKSYGTQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2.HI/c1-3-22-20(24-12-7-13-26-4-2)25-15-16-8-6-11-23-19(16)27-18-10-5-9-17(21)14-18;/h5-6,8-11,14H,3-4,7,12-13,15H2,1-2H3,(H2,22,24,25);1H.
What are the key properties of 1-(3-ethoxypropyl)-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
1-(3-ethoxypropyl)-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 502.37 g/mol, XLogP of 4.11, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111224816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).