1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide

C21H30F3IN4OS — CID 111968920

IUPAC1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
SMILESFC(F)(F)CN1CCC(CCN/C(=N/Cc2cccs2)NCCc2ccco2)CC1.I
InChIInChI=1S/C21H29F3N4OS.HI/c22-21(23,24)16-28-11-7-17(8-12-28)5-9-25-20(27-15-19-4-2-14-30-19)26-10-6-18-3-1-13-29-18;/h1-4,13-14,17H,5-12,15-16H2,(H2,25,26,27);1H
InChIKeyZJHLZWOGEKTRIK-UHFFFAOYSA-N
MW570.46 g/mol
LogP4.90
Rot. Bonds9

About 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide (PubChem CID 111968920) has the molecular formula C21H30F3IN4OS and a molecular weight of 570.46 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
PubChem CID111968920
Molecular FormulaC21H30F3IN4OS
Molecular Weight570.46 g/mol
Exact Mass570.11
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
SMILESFC(F)(F)CN1CCC(CCN/C(=N/Cc2cccs2)NCCc2ccco2)CC1.I
InChIInChI=1S/C21H29F3N4OS.HI/c22-21(23,24)16-28-11-7-17(8-12-28)5-9-25-20(27-15-19-4-2-14-30-19)26-10-6-18-3-1-13-29-18;/h1-4,13-14,17H,5-12,15-16H2,(H2,25,26,27);1H
InChIKeyZJHLZWOGEKTRIK-UHFFFAOYSA-N
XLogP4.90
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.46
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide (CID 111968920) is 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide is FC(F)(F)CN1CCC(CCN/C(=N/Cc2cccs2)NCCc2ccco2)CC1.I.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
The InChIKey is ZJHLZWOGEKTRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N4OS.HI/c22-21(23,24)16-28-11-7-17(8-12-28)5-9-25-20(27-15-19-4-2-14-30-19)26-10-6-18-3-1-13-29-18;/h1-4,13-14,17H,5-12,15-16H2,(H2,25,26,27);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide has a molecular weight of 570.46 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111968920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).