2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine

C20H31N3O4S — CID 109440513

IUPAC2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
SMILESCCN/C(=N\CCOc1ccc2c(c1)OCO2)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C20H31N3O4S/c1-3-21-20(23-15-6-5-7-17(12-15)28(24)4-2)22-10-11-25-16-8-9-18-19(13-16)27-14-26-18/h8-9,13,15,17H,3-7,10-12,14H2,1-2H3,(H2,21,22,23)
InChIKeyJKMZSKOUHICNKD-UHFFFAOYSA-N
MW409.55 g/mol
LogP2.43
Rot. Bonds8

About 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine

2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine (PubChem CID 109440513) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
PubChem CID109440513
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC Name2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
SMILESCCN/C(=N\CCOc1ccc2c(c1)OCO2)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C20H31N3O4S/c1-3-21-20(23-15-6-5-7-17(12-15)28(24)4-2)22-10-11-25-16-8-9-18-19(13-16)27-14-26-18/h8-9,13,15,17H,3-7,10-12,14H2,1-2H3,(H2,21,22,23)
InChIKeyJKMZSKOUHICNKD-UHFFFAOYSA-N
XLogP2.43
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 52.43
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

2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-cyclopropyl-3-ethylguanidine
CID 110987930
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(3-fluorophenoxy)ethyl]guanidine
CID 109438619
2-[2-(3-chlorophenoxy)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109437348
2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529386
2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine
CID 111919261
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-phenoxybutyl)guanidine
CID 109439813
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(2-methoxyethoxy)ethyl]guanidine
CID 109438081
2-[3-(2-chlorophenyl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109440285
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine
CID 109441407
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-phenylmethoxybutyl)guanidine
CID 109439895
1-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440194
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-methylbutyl)guanidine
CID 109438691

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine (CID 109440513) is 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine is CCN/C(=N\CCOc1ccc2c(c1)OCO2)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine?
The InChIKey is JKMZSKOUHICNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-3-21-20(23-15-6-5-7-17(12-15)28(24)4-2)22-10-11-25-16-8-9-18-19(13-16)27-14-26-18/h8-9,13,15,17H,3-7,10-12,14H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine?
2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine has a molecular weight of 409.55 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine is sourced from PubChem (CID 109440513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).