1-[4-(4-fluorophenoxy)butyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide

C20H29FIN3O3 — CID 111398428

IUPAC1-[4-(4-fluorophenoxy)butyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCCOc1ccc(F)cc1)NCCCOCc1ccco1.I
InChIInChI=1S/C20H28FN3O3.HI/c1-22-20(24-12-5-13-25-16-19-6-4-15-27-19)23-11-2-3-14-26-18-9-7-17(21)8-10-18;/h4,6-10,15H,2-3,5,11-14,16H2,1H3,(H2,22,23,24);1H
InChIKeyXTBUYUMMMITGHK-UHFFFAOYSA-N
MW505.37 g/mol
LogP3.97
Rot. Bonds12

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

1-[4-(4-fluorophenoxy)butyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111398428) has the molecular formula C20H29FIN3O3 and a molecular weight of 505.37 g/mol. Its IUPAC name is 1-[4-(4-fluorophenoxy)butyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[4-(4-fluorophenoxy)butyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111398428
Molecular FormulaC20H29FIN3O3
Molecular Weight505.37 g/mol
Exact Mass505.12
IUPAC Name1-[4-(4-fluorophenoxy)butyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCCOc1ccc(F)cc1)NCCCOCc1ccco1.I
InChIInChI=1S/C20H28FN3O3.HI/c1-22-20(24-12-5-13-25-16-19-6-4-15-27-19)23-11-2-3-14-26-18-9-7-17(21)8-10-18;/h4,6-10,15H,2-3,5,11-14,16H2,1H3,(H2,22,23,24);1H
InChIKeyXTBUYUMMMITGHK-UHFFFAOYSA-N
XLogP3.97
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.37
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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;hydroiodide
CID 111229848
1-[2-(4-chlorophenoxy)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111367785
1-[2-(4-fluorophenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111229849
1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111787095
1-[2-(4-fluorophenyl)sulfanylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111567475
1-[3-(furan-2-ylmethoxy)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111399917
1-[3-(furan-2-ylmethoxy)propyl]-3-[3-(3-methoxyphenoxy)propyl]-2-methylguanidine
CID 111797710
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-(cyclopropylmethyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111398997
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 111354117

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenoxy)butyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[4-(4-fluorophenoxy)butyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide (CID 111398428) is 1-[4-(4-fluorophenoxy)butyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[4-(4-fluorophenoxy)butyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[4-(4-fluorophenoxy)butyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCCCOc1ccc(F)cc1)NCCCOCc1ccco1.I.
What is the InChIKey of 1-[4-(4-fluorophenoxy)butyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is XTBUYUMMMITGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O3.HI/c1-22-20(24-12-5-13-25-16-19-6-4-15-27-19)23-11-2-3-14-26-18-9-7-17(21)8-10-18;/h4,6-10,15H,2-3,5,11-14,16H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-[4-(4-fluorophenoxy)butyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide?
1-[4-(4-fluorophenoxy)butyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 505.37 g/mol, XLogP of 3.97, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenoxy)butyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111398428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).