2-[2-(furan-2-yl)ethyl]-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-(2-phenylethyl)guanidine;hydroiodide

C23H32IN3O2S — CID 110060507

IUPAC2-[2-(furan-2-yl)ethyl]-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-(2-phenylethyl)guanidine;hydroiodide
SMILESI.c1ccc(CCN/C(=N\CCc2ccco2)NC2CCOC3(CCSC3)C2)cc1
InChIInChI=1S/C23H31N3O2S.HI/c1-2-5-19(6-3-1)8-12-24-22(25-13-9-21-7-4-14-27-21)26-20-10-15-28-23(17-20)11-16-29-18-23;/h1-7,14,20H,8-13,15-18H2,(H2,24,25,26);1H
InChIKeyRWKFVJBFPAAXLP-UHFFFAOYSA-N
MW541.50 g/mol
LogP4.27
Rot. Bonds7

About 2-[2-(furan-2-yl)ethyl]-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-(2-phenylethyl)guanidine;hydroiodide

2-[2-(furan-2-yl)ethyl]-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 110060507) has the molecular formula C23H32IN3O2S and a molecular weight of 541.50 g/mol. Its IUPAC name is 2-[2-(furan-2-yl)ethyl]-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(furan-2-yl)ethyl]-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-(2-phenylethyl)guanidine;hydroiodide
PubChem CID110060507
Molecular FormulaC23H32IN3O2S
Molecular Weight541.50 g/mol
Exact Mass541.13
IUPAC Name2-[2-(furan-2-yl)ethyl]-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-(2-phenylethyl)guanidine;hydroiodide
SMILESI.c1ccc(CCN/C(=N\CCc2ccco2)NC2CCOC3(CCSC3)C2)cc1
InChIInChI=1S/C23H31N3O2S.HI/c1-2-5-19(6-3-1)8-12-24-22(25-13-9-21-7-4-14-27-21)26-20-10-15-28-23(17-20)11-16-29-18-23;/h1-7,14,20H,8-13,15-18H2,(H2,24,25,26);1H
InChIKeyRWKFVJBFPAAXLP-UHFFFAOYSA-N
XLogP4.27
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.50
LogP ≤ 54.27
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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Related Compounds

1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)guanidine
CID 110060542
2-[[[2-(furan-2-yl)ethylamino]-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110060499
1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)guanidine
CID 110060520
1-[2-(furan-2-yl)ethyl]-3-(6-oxaspiro[4.5]decan-9-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110060401
2-[2-(furan-2-yl)ethyl]-1-(2-phenylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide
CID 110059891
N-(2-phenylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79897783
1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine
CID 110055784
2-benzyl-1-cyclopent-3-en-1-yl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110059651
2-benzyl-1-cyclohexyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 110954212
1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(4-fluorophenyl)ethyl]-2-[2-(furan-2-yl)ethyl]guanidine
CID 111906835
2-benzyl-1-(1-benzylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110954221
1-(1-cyclopropyl-2-methoxyethyl)-2-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 110060675

Frequently Asked Questions

What is the IUPAC name of 2-[2-(furan-2-yl)ethyl]-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(furan-2-yl)ethyl]-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-(2-phenylethyl)guanidine;hydroiodide (CID 110060507) is 2-[2-(furan-2-yl)ethyl]-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(furan-2-yl)ethyl]-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(furan-2-yl)ethyl]-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-(2-phenylethyl)guanidine;hydroiodide is I.c1ccc(CCN/C(=N\CCc2ccco2)NC2CCOC3(CCSC3)C2)cc1.
What is the InChIKey of 2-[2-(furan-2-yl)ethyl]-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is RWKFVJBFPAAXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S.HI/c1-2-5-19(6-3-1)8-12-24-22(25-13-9-21-7-4-14-27-21)26-20-10-15-28-23(17-20)11-16-29-18-23;/h1-7,14,20H,8-13,15-18H2,(H2,24,25,26);1H.
What are the key properties of 2-[2-(furan-2-yl)ethyl]-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-(2-phenylethyl)guanidine;hydroiodide?
2-[2-(furan-2-yl)ethyl]-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 541.50 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(furan-2-yl)ethyl]-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110060507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).