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

C19H26FIN4O — CID 111150673

IUPAC1-butyl-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N/Cc1cccnc1Oc1cccc(F)c1)NCC.I
InChIInChI=1S/C19H25FN4O.HI/c1-3-5-11-23-19(21-4-2)24-14-15-8-7-12-22-18(15)25-17-10-6-9-16(20)13-17;/h6-10,12-13H,3-5,11,14H2,1-2H3,(H2,21,23,24);1H
InChIKeyLQXLFDDYGUCOSM-UHFFFAOYSA-N
MW472.35 g/mol
LogP4.49
Rot. Bonds8

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

1-butyl-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111150673) has the molecular formula C19H26FIN4O and a molecular weight of 472.35 g/mol. Its IUPAC name is 1-butyl-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111150673
Molecular FormulaC19H26FIN4O
Molecular Weight472.35 g/mol
Exact Mass472.11
IUPAC Name1-butyl-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N/Cc1cccnc1Oc1cccc(F)c1)NCC.I
InChIInChI=1S/C19H25FN4O.HI/c1-3-5-11-23-19(21-4-2)24-14-15-8-7-12-22-18(15)25-17-10-6-9-16(20)13-17;/h6-10,12-13H,3-5,11,14H2,1-2H3,(H2,21,23,24);1H
InChIKeyLQXLFDDYGUCOSM-UHFFFAOYSA-N
XLogP4.49
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.35
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-ethoxypropyl)-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111224816
1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111404060
1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111343653
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-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111652957
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-[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-butyl-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111151098
1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111658335
1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111319066
2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
CID 110915439

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111150673) is 1-butyl-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is CCCCN/C(=N/Cc1cccnc1Oc1cccc(F)c1)NCC.I.
What is the InChIKey of 1-butyl-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is LQXLFDDYGUCOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O.HI/c1-3-5-11-23-19(21-4-2)24-14-15-8-7-12-22-18(15)25-17-10-6-9-16(20)13-17;/h6-10,12-13H,3-5,11,14H2,1-2H3,(H2,21,23,24);1H.
What are the key properties of 1-butyl-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
1-butyl-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 472.35 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111150673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).