1-[2-(4-fluorophenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide

C18H25FIN3O2 — CID 111229848

IUPAC1-[2-(4-fluorophenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCc1ccco1)NCCc1ccc(F)cc1.I
InChIInChI=1S/C18H24FN3O2.HI/c1-20-18(22-11-9-15-5-7-16(19)8-6-15)21-10-3-12-23-14-17-4-2-13-24-17;/h2,4-8,13H,3,9-12,14H2,1H3,(H2,20,21,22);1H
InChIKeyBSVXUXGTHYSTOC-UHFFFAOYSA-N
MW461.32 g/mol
LogP3.35
Rot. Bonds9

About 1-[2-(4-fluorophenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide

1-[2-(4-fluorophenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111229848) has the molecular formula C18H25FIN3O2 and a molecular weight of 461.32 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111229848
Molecular FormulaC18H25FIN3O2
Molecular Weight461.32 g/mol
Exact Mass461.10
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCc1ccco1)NCCc1ccc(F)cc1.I
InChIInChI=1S/C18H24FN3O2.HI/c1-20-18(22-11-9-15-5-7-16(19)8-6-15)21-10-3-12-23-14-17-4-2-13-24-17;/h2,4-8,13H,3,9-12,14H2,1H3,(H2,20,21,22);1H
InChIKeyBSVXUXGTHYSTOC-UHFFFAOYSA-N
XLogP3.35
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.32
LogP ≤ 53.35
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-(4-fluorophenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111229849
1-[4-(4-fluorophenoxy)butyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111398428
1-[2-(4-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111228882
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111399258
1-[2-(4-fluorophenyl)sulfanylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111567475
1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111787095
2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111400361
1-[(4-fluorophenyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-1,2-dimethylguanidine;hydroiodide
CID 111307325
1-(cyclopropylmethyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111398996
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111400033
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979106
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193007

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide (CID 111229848) is 1-[2-(4-fluorophenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCOCc1ccco1)NCCc1ccc(F)cc1.I.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is BSVXUXGTHYSTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O2.HI/c1-20-18(22-11-9-15-5-7-16(19)8-6-15)21-10-3-12-23-14-17-4-2-13-24-17;/h2,4-8,13H,3,9-12,14H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide?
1-[2-(4-fluorophenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 461.32 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111229848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).