2-(4-ethoxybutyl)-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide

C17H29FIN3O — CID 111395104

IUPAC2-(4-ethoxybutyl)-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCOCC)NCCc1cccc(F)c1.I
InChIInChI=1S/C17H28FN3O.HI/c1-3-19-17(20-11-5-6-13-22-4-2)21-12-10-15-8-7-9-16(18)14-15;/h7-9,14H,3-6,10-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyRNAUUJHYCYUYDL-UHFFFAOYSA-N
MW437.34 g/mol
LogP3.36
Rot. Bonds10

About 2-(4-ethoxybutyl)-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide

2-(4-ethoxybutyl)-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide (PubChem CID 111395104) has the molecular formula C17H29FIN3O and a molecular weight of 437.34 g/mol. Its IUPAC name is 2-(4-ethoxybutyl)-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(4-ethoxybutyl)-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
PubChem CID111395104
Molecular FormulaC17H29FIN3O
Molecular Weight437.34 g/mol
Exact Mass437.13
IUPAC Name2-(4-ethoxybutyl)-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCOCC)NCCc1cccc(F)c1.I
InChIInChI=1S/C17H28FN3O.HI/c1-3-19-17(20-11-5-6-13-22-4-2)21-12-10-15-8-7-9-16(18)14-15;/h7-9,14H,3-6,10-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyRNAUUJHYCYUYDL-UHFFFAOYSA-N
XLogP3.36
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.34
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-3-[2-(3-fluorophenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111396296
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111395696
1-[2-(2,6-difluorophenyl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111945890
1-(4-ethoxybutyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111877271
2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111394956
2-(3-ethoxypropyl)-1-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111035389
2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111396279
1-(2-ethoxyethyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111876017
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111379546
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667702
1-(4-ethoxybutyl)-3-ethyl-2-(5-phenylpentyl)guanidine
CID 111945201
2-(2-ethoxyethyl)-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide
CID 111895756

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxybutyl)-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-(4-ethoxybutyl)-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide (CID 111395104) is 2-(4-ethoxybutyl)-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(4-ethoxybutyl)-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(4-ethoxybutyl)-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCCCOCC)NCCc1cccc(F)c1.I.
What is the InChIKey of 2-(4-ethoxybutyl)-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide?
The InChIKey is RNAUUJHYCYUYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN3O.HI/c1-3-19-17(20-11-5-6-13-22-4-2)21-12-10-15-8-7-9-16(18)14-15;/h7-9,14H,3-6,10-13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 2-(4-ethoxybutyl)-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide?
2-(4-ethoxybutyl)-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide has a molecular weight of 437.34 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxybutyl)-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111395104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).