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

C19H33FIN3O2 — CID 111499400

IUPAC2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
SMILESCCCCOCCOCC/N=C(\NCC)NCCc1ccc(F)cc1.I
InChIInChI=1S/C19H32FN3O2.HI/c1-3-5-13-24-15-16-25-14-12-23-19(21-4-2)22-11-10-17-6-8-18(20)9-7-17;/h6-9H,3-5,10-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyCMAHNVLENRUTDH-UHFFFAOYSA-N
MW481.39 g/mol
LogP3.37
Rot. Bonds13

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

2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide (PubChem CID 111499400) has the molecular formula C19H33FIN3O2 and a molecular weight of 481.39 g/mol. Its IUPAC name is 2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
PubChem CID111499400
Molecular FormulaC19H33FIN3O2
Molecular Weight481.39 g/mol
Exact Mass481.16
IUPAC Name2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
SMILESCCCCOCCOCC/N=C(\NCC)NCCc1ccc(F)cc1.I
InChIInChI=1S/C19H32FN3O2.HI/c1-3-5-13-24-15-16-25-14-12-23-19(21-4-2)22-11-10-17-6-8-18(20)9-7-17;/h6-9H,3-5,10-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyCMAHNVLENRUTDH-UHFFFAOYSA-N
XLogP3.37
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.39
LogP ≤ 53.37
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-(2-butoxyethyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229636
2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111694059
2-(2-butoxyethyl)-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111362219
1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111170429
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111230766
2-(2-butoxyethyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111339946
1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405629
1,3-diethyl-2-[2-(4-fluorophenyl)ethyl]guanidine
CID 110924914
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111228988
ethyl 4-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]butanoate;hydroiodide
CID 111230244
2-butyl-1-[2-(3,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111151283
2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 111499619

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide (CID 111499400) is 2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide is CCCCOCCOCC/N=C(\NCC)NCCc1ccc(F)cc1.I.
What is the InChIKey of 2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide?
The InChIKey is CMAHNVLENRUTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32FN3O2.HI/c1-3-5-13-24-15-16-25-14-12-23-19(21-4-2)22-11-10-17-6-8-18(20)9-7-17;/h6-9H,3-5,10-16H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide?
2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide has a molecular weight of 481.39 g/mol, XLogP of 3.37, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111499400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).