1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide

C17H31IN4OS — CID 111305062

IUPAC1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccco1)N1CCCCC1)NCCSC.I
InChIInChI=1S/C17H30N4OS.HI/c1-3-18-17(19-9-13-23-2)20-14-15(16-8-7-12-22-16)21-10-5-4-6-11-21;/h7-8,12,15H,3-6,9-11,13-14H2,1-2H3,(H2,18,19,20);1H
InChIKeyNDJSTNRGADZWGW-UHFFFAOYSA-N
MW466.43 g/mol
LogP3.34
Rot. Bonds8

About 1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide

1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111305062) has the molecular formula C17H31IN4OS and a molecular weight of 466.43 g/mol. Its IUPAC name is 1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID111305062
Molecular FormulaC17H31IN4OS
Molecular Weight466.43 g/mol
Exact Mass466.13
IUPAC Name1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccco1)N1CCCCC1)NCCSC.I
InChIInChI=1S/C17H30N4OS.HI/c1-3-18-17(19-9-13-23-2)20-14-15(16-8-7-12-22-16)21-10-5-4-6-11-21;/h7-8,12,15H,3-6,9-11,13-14H2,1-2H3,(H2,18,19,20);1H
InChIKeyNDJSTNRGADZWGW-UHFFFAOYSA-N
XLogP3.34
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.43
LogP ≤ 53.34
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-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626761
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111304228
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-methoxyethyl)guanidine
CID 110941478
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111008446
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981880
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 111304158
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111007996
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111304033
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(methanesulfonamido)propyl]guanidine
CID 111007635
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-hydroxyphenyl)ethyl]guanidine;hydroiodide
CID 111007718
N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111007520
1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111834280

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 111305062) is 1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide is CCN/C(=N\CC(c1ccco1)N1CCCCC1)NCCSC.I.
What is the InChIKey of 1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is NDJSTNRGADZWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4OS.HI/c1-3-18-17(19-9-13-23-2)20-14-15(16-8-7-12-22-16)21-10-5-4-6-11-21;/h7-8,12,15H,3-6,9-11,13-14H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 466.43 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111305062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).