1-(1-ethylsulfonylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine

C17H30N4O4S — CID 110054174

IUPAC1-(1-ethylsulfonylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine
SMILESCCS(=O)(=O)N1CCC(N/C(=N/CCOC)NCCc2ccco2)CC1
InChIInChI=1S/C17H30N4O4S/c1-3-26(22,23)21-11-7-15(8-12-21)20-17(19-10-14-24-2)18-9-6-16-5-4-13-25-16/h4-5,13,15H,3,6-12,14H2,1-2H3,(H2,18,19,20)
InChIKeyNSYXDRPKQGFQCY-UHFFFAOYSA-N
MW386.52 g/mol
LogP0.82
Rot. Bonds9

About 1-(1-ethylsulfonylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine

1-(1-ethylsulfonylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine (PubChem CID 110054174) has the molecular formula C17H30N4O4S and a molecular weight of 386.52 g/mol. Its IUPAC name is 1-(1-ethylsulfonylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine.

Molecular Properties

Compound Name1-(1-ethylsulfonylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine
PubChem CID110054174
Molecular FormulaC17H30N4O4S
Molecular Weight386.52 g/mol
Exact Mass386.20
IUPAC Name1-(1-ethylsulfonylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine
SMILESCCS(=O)(=O)N1CCC(N/C(=N/CCOC)NCCc2ccco2)CC1
InChIInChI=1S/C17H30N4O4S/c1-3-26(22,23)21-11-7-15(8-12-21)20-17(19-10-14-24-2)18-9-6-16-5-4-13-25-16/h4-5,13,15H,3,6-12,14H2,1-2H3,(H2,18,19,20)
InChIKeyNSYXDRPKQGFQCY-UHFFFAOYSA-N
XLogP0.82
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 50.82
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'}

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Related Compounds

methyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 110055218
1-[2-(furan-2-yl)ethyl]-3-(4-hydroxycyclohexyl)-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111540717
2-butyl-1-[2-(furan-2-yl)ethyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine
CID 110058638
1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine
CID 110056026
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110054385
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine
CID 110057228
1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-(thian-3-yl)guanidine;hydroiodide
CID 110056729
1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]-2-(2-methylsulfanylethyl)guanidine
CID 110060330
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110054851
1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 110055087
1-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine
CID 110059312
1-[1-(2-fluorophenyl)piperidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110061109

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylsulfonylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine?
The IUPAC name of 1-(1-ethylsulfonylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine (CID 110054174) is 1-(1-ethylsulfonylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine.
What is the SMILES notation for 1-(1-ethylsulfonylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine?
The canonical SMILES for 1-(1-ethylsulfonylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine is CCS(=O)(=O)N1CCC(N/C(=N/CCOC)NCCc2ccco2)CC1.
What is the InChIKey of 1-(1-ethylsulfonylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine?
The InChIKey is NSYXDRPKQGFQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O4S/c1-3-26(22,23)21-11-7-15(8-12-21)20-17(19-10-14-24-2)18-9-6-16-5-4-13-25-16/h4-5,13,15H,3,6-12,14H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-(1-ethylsulfonylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine?
1-(1-ethylsulfonylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine has a molecular weight of 386.52 g/mol, XLogP of 0.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylsulfonylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine is sourced from PubChem (CID 110054174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).