1-[2-(furan-2-yl)ethyl]-2-[3-(oxolan-3-yloxy)propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

C22H32IN3O3S — CID 110059001

IUPAC1-[2-(furan-2-yl)ethyl]-2-[3-(oxolan-3-yloxy)propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESI.c1ccc(SCCN/C(=N/CCCOC2CCOC2)NCCc2ccco2)cc1
InChIInChI=1S/C22H31N3O3S.HI/c1-2-7-21(8-3-1)29-17-13-25-22(24-12-9-19-6-4-14-27-19)23-11-5-15-28-20-10-16-26-18-20;/h1-4,6-8,14,20H,5,9-13,15-18H2,(H2,23,24,25);1H
InChIKeyVVPKZAXLVONSLL-UHFFFAOYSA-N
MW545.49 g/mol
LogP3.96
Rot. Bonds12

About 1-[2-(furan-2-yl)ethyl]-2-[3-(oxolan-3-yloxy)propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-2-[3-(oxolan-3-yloxy)propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (PubChem CID 110059001) has the molecular formula C22H32IN3O3S and a molecular weight of 545.49 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-[3-(oxolan-3-yloxy)propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-[3-(oxolan-3-yloxy)propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
PubChem CID110059001
Molecular FormulaC22H32IN3O3S
Molecular Weight545.49 g/mol
Exact Mass545.12
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-[3-(oxolan-3-yloxy)propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESI.c1ccc(SCCN/C(=N/CCCOC2CCOC2)NCCc2ccco2)cc1
InChIInChI=1S/C22H31N3O3S.HI/c1-2-7-21(8-3-1)29-17-13-25-22(24-12-9-19-6-4-14-27-19)23-11-5-15-28-20-10-16-26-18-20;/h1-4,6-8,14,20H,5,9-13,15-18H2,(H2,23,24,25);1H
InChIKeyVVPKZAXLVONSLL-UHFFFAOYSA-N
XLogP3.96
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.49
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(furan-2-yl)ethyl]-3-[3-(oxolan-3-yloxy)propyl]-2-propylguanidine;hydroiodide
CID 110058995
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[3-(oxolan-3-yloxy)propyl]guanidine
CID 110058982
1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-[3-(oxolan-3-yloxy)propyl]guanidine
CID 110058984
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-[3-(oxolan-3-yloxy)propyl]guanidine;hydroiodide
CID 110059027
1-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111979668
1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111842179
N-[3-[[[2-(furan-2-yl)ethylamino]-(2-phenylsulfanylethylamino)methylidene]amino]propyl]acetamide
CID 111842352
2-(3-cyclohexyloxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111777431
2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111967612
2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-prop-2-enylguanidine;hydroiodide
CID 136920682
1-butyl-3-[2-(furan-2-yl)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642727
1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648605

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[3-(oxolan-3-yloxy)propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[3-(oxolan-3-yloxy)propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (CID 110059001) is 1-[2-(furan-2-yl)ethyl]-2-[3-(oxolan-3-yloxy)propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-[3-(oxolan-3-yloxy)propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-[3-(oxolan-3-yloxy)propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is I.c1ccc(SCCN/C(=N/CCCOC2CCOC2)NCCc2ccco2)cc1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-[3-(oxolan-3-yloxy)propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is VVPKZAXLVONSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S.HI/c1-2-7-21(8-3-1)29-17-13-25-22(24-12-9-19-6-4-14-27-19)23-11-5-15-28-20-10-16-26-18-20;/h1-4,6-8,14,20H,5,9-13,15-18H2,(H2,23,24,25);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-[3-(oxolan-3-yloxy)propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-2-[3-(oxolan-3-yloxy)propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 545.49 g/mol, XLogP of 3.96, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-[3-(oxolan-3-yloxy)propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110059001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).