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

C14H23FIN3O — CID 111035389

IUPAC2-(3-ethoxypropyl)-1-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
SMILESCCOCCC/N=C(\N)NCCc1cccc(F)c1.I
InChIInChI=1S/C14H22FN3O.HI/c1-2-19-10-4-8-17-14(16)18-9-7-12-5-3-6-13(15)11-12;/h3,5-6,11H,2,4,7-10H2,1H3,(H3,16,17,18);1H
InChIKeyXDRRACQGGKCFHN-UHFFFAOYSA-N
MW395.26 g/mol
LogP2.32
Rot. Bonds8

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

2-(3-ethoxypropyl)-1-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide (PubChem CID 111035389) has the molecular formula C14H23FIN3O and a molecular weight of 395.26 g/mol. Its IUPAC name is 2-(3-ethoxypropyl)-1-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-ethoxypropyl)-1-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
PubChem CID111035389
Molecular FormulaC14H23FIN3O
Molecular Weight395.26 g/mol
Exact Mass395.09
IUPAC Name2-(3-ethoxypropyl)-1-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
SMILESCCOCCC/N=C(\N)NCCc1cccc(F)c1.I
InChIInChI=1S/C14H22FN3O.HI/c1-2-19-10-4-8-17-14(16)18-9-7-12-5-3-6-13(15)11-12;/h3,5-6,11H,2,4,7-10H2,1H3,(H3,16,17,18);1H
InChIKeyXDRRACQGGKCFHN-UHFFFAOYSA-N
XLogP2.32
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.26
LogP ≤ 52.32
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

2-(3-ethoxypropyl)-1-(2-phenylethyl)guanidine
CID 111022885
2-(4-ethoxybutyl)-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111395104
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3-fluorophenyl)propyl]guanidine;hydroiodide
CID 111807113
1-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111026047
1-[2-(4-chlorophenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111024774
1-[2-(2,4-difluorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine
CID 111752215
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
2-[3-(3-fluorophenyl)propyl]-1-(3-methylbutyl)guanidine
CID 111807126
2-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)sulfanylethyl]guanidine
CID 111567497
2-[3-(2,6-dimethylphenoxy)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111079696
1-[2-(2,6-dimethylphenoxy)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111071289

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropyl)-1-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-(3-ethoxypropyl)-1-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide (CID 111035389) is 2-(3-ethoxypropyl)-1-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(3-ethoxypropyl)-1-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(3-ethoxypropyl)-1-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide is CCOCCC/N=C(\N)NCCc1cccc(F)c1.I.
What is the InChIKey of 2-(3-ethoxypropyl)-1-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide?
The InChIKey is XDRRACQGGKCFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O.HI/c1-2-19-10-4-8-17-14(16)18-9-7-12-5-3-6-13(15)11-12;/h3,5-6,11H,2,4,7-10H2,1H3,(H3,16,17,18);1H.
What are the key properties of 2-(3-ethoxypropyl)-1-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide?
2-(3-ethoxypropyl)-1-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide has a molecular weight of 395.26 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropyl)-1-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111035389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).