1-(1-ethylsulfonylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(2-methylcyclohexyl)guanidine;hydroiodide

C21H37IN4O3S — CID 110054177

IUPAC1-(1-ethylsulfonylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(2-methylcyclohexyl)guanidine;hydroiodide
SMILESCCS(=O)(=O)N1CCC(N/C(=N/CCc2ccco2)NC2CCCCC2C)CC1.I
InChIInChI=1S/C21H36N4O3S.HI/c1-3-29(26,27)25-14-11-18(12-15-25)23-21(22-13-10-19-8-6-16-28-19)24-20-9-5-4-7-17(20)2;/h6,8,16-18,20H,3-5,7,9-15H2,1-2H3,(H2,22,23,24);1H
InChIKeySXPBKBOKKHJDSC-UHFFFAOYSA-N
MW552.52 g/mol
LogP3.37
Rot. Bonds7

About 1-(1-ethylsulfonylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(2-methylcyclohexyl)guanidine;hydroiodide

1-(1-ethylsulfonylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(2-methylcyclohexyl)guanidine;hydroiodide (PubChem CID 110054177) has the molecular formula C21H37IN4O3S and a molecular weight of 552.52 g/mol. Its IUPAC name is 1-(1-ethylsulfonylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(2-methylcyclohexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-ethylsulfonylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(2-methylcyclohexyl)guanidine;hydroiodide
PubChem CID110054177
Molecular FormulaC21H37IN4O3S
Molecular Weight552.52 g/mol
Exact Mass552.16
IUPAC Name1-(1-ethylsulfonylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(2-methylcyclohexyl)guanidine;hydroiodide
SMILESCCS(=O)(=O)N1CCC(N/C(=N/CCc2ccco2)NC2CCCCC2C)CC1.I
InChIInChI=1S/C21H36N4O3S.HI/c1-3-29(26,27)25-14-11-18(12-15-25)23-21(22-13-10-19-8-6-16-28-19)24-20-9-5-4-7-17(20)2;/h6,8,16-18,20H,3-5,7,9-15H2,1-2H3,(H2,22,23,24);1H
InChIKeySXPBKBOKKHJDSC-UHFFFAOYSA-N
XLogP3.37
TPSA86.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.52
LogP ≤ 53.37
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

2-[2-(furan-2-yl)ethyl]-1-(2-methylcyclohexyl)-3-prop-2-ynylguanidine
CID 136921695
2-[2-(furan-2-yl)ethyl]-1-(2-methylcyclohexyl)-3-prop-2-enylguanidine;hydroiodide
CID 136922944
1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111841705
1-cyclohexyl-3-cyclopropyl-2-[2-(furan-2-yl)ethyl]guanidine
CID 119115657
1-(1-ethylsulfonylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine
CID 110054174
1-cyclopentyl-3-(1-cyclopropylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110054123
1-cyclohexyl-2-[2-(furan-2-yl)ethyl]-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide
CID 110059883
1-cyclopentyl-3-(1-cyclopropylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]guanidine
CID 110054124
2-[[[(1-ethylsulfonylpiperidin-4-yl)amino]-[(2-methylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039052
1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(4-hydroxycyclohexyl)guanidine
CID 111979545
1-cyclopentyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110057085
1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]guanidine;hydroiodide
CID 110060353

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylsulfonylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(2-methylcyclohexyl)guanidine;hydroiodide?
The IUPAC name of 1-(1-ethylsulfonylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(2-methylcyclohexyl)guanidine;hydroiodide (CID 110054177) is 1-(1-ethylsulfonylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(2-methylcyclohexyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(1-ethylsulfonylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(2-methylcyclohexyl)guanidine;hydroiodide?
The canonical SMILES for 1-(1-ethylsulfonylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(2-methylcyclohexyl)guanidine;hydroiodide is CCS(=O)(=O)N1CCC(N/C(=N/CCc2ccco2)NC2CCCCC2C)CC1.I.
What is the InChIKey of 1-(1-ethylsulfonylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(2-methylcyclohexyl)guanidine;hydroiodide?
The InChIKey is SXPBKBOKKHJDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3S.HI/c1-3-29(26,27)25-14-11-18(12-15-25)23-21(22-13-10-19-8-6-16-28-19)24-20-9-5-4-7-17(20)2;/h6,8,16-18,20H,3-5,7,9-15H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-(1-ethylsulfonylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(2-methylcyclohexyl)guanidine;hydroiodide?
1-(1-ethylsulfonylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(2-methylcyclohexyl)guanidine;hydroiodide has a molecular weight of 552.52 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylsulfonylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(2-methylcyclohexyl)guanidine;hydroiodide is sourced from PubChem (CID 110054177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).