2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine

C20H31F2N3O3S — CID 109441037

IUPAC2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OC(F)F)c1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C20H31F2N3O3S/c1-4-23-20(25-15-7-6-8-16(12-15)29(26)5-2)24-13-14-9-10-17(27-3)18(11-14)28-19(21)22/h9-11,15-16,19H,4-8,12-13H2,1-3H3,(H2,23,24,25)
InChIKeyFHSLSFNCPRPAEO-UHFFFAOYSA-N
MW431.55 g/mol
LogP3.43
Rot. Bonds9

About 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine

2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine (PubChem CID 109441037) has the molecular formula C20H31F2N3O3S and a molecular weight of 431.55 g/mol. Its IUPAC name is 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine.

Molecular Properties

Compound Name2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
PubChem CID109441037
Molecular FormulaC20H31F2N3O3S
Molecular Weight431.55 g/mol
Exact Mass431.21
IUPAC Name2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OC(F)F)c1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C20H31F2N3O3S/c1-4-23-20(25-15-7-6-8-16(12-15)29(26)5-2)24-13-14-9-10-17(27-3)18(11-14)28-19(21)22/h9-11,15-16,19H,4-8,12-13H2,1-3H3,(H2,23,24,25)
InChIKeyFHSLSFNCPRPAEO-UHFFFAOYSA-N
XLogP3.43
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 53.43
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'}

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Related Compounds

2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109439191
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109439190
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109438670
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
CID 109439803
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 109439750
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109437239
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methoxy-5-methylphenyl)methyl]guanidine
CID 109439099
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-hydroxyphenyl)methyl]guanidine
CID 109438577
2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109438720
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 109441440
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111963271
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methoxy-5-methylphenyl)methyl]guanidine;hydroiodide
CID 109439098

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine?
The IUPAC name of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine (CID 109441037) is 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine.
What is the SMILES notation for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine?
The canonical SMILES for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine is CCN/C(=N\Cc1ccc(OC)c(OC(F)F)c1)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine?
The InChIKey is FHSLSFNCPRPAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F2N3O3S/c1-4-23-20(25-15-7-6-8-16(12-15)29(26)5-2)24-13-14-9-10-17(27-3)18(11-14)28-19(21)22/h9-11,15-16,19H,4-8,12-13H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine?
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine has a molecular weight of 431.55 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine is sourced from PubChem (CID 109441037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).