1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine

C21H36N4O4S — CID 111831844

IUPAC1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
SMILESCCN/C(=N\CCS(=O)(=O)NCC1CCCCO1)NCCc1cc(C)ccc1OC
InChIInChI=1S/C21H36N4O4S/c1-4-22-21(23-11-10-18-15-17(2)8-9-20(18)28-3)24-12-14-30(26,27)25-16-19-7-5-6-13-29-19/h8-9,15,19,25H,4-7,10-14,16H2,1-3H3,(H2,22,23,24)
InChIKeyFLQLHJYPAHUVFF-UHFFFAOYSA-N
MW440.61 g/mol
LogP1.59
Rot. Bonds11

About 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine

1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine (PubChem CID 111831844) has the molecular formula C21H36N4O4S and a molecular weight of 440.61 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
PubChem CID111831844
Molecular FormulaC21H36N4O4S
Molecular Weight440.61 g/mol
Exact Mass440.25
IUPAC Name1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
SMILESCCN/C(=N\CCS(=O)(=O)NCC1CCCCO1)NCCc1cc(C)ccc1OC
InChIInChI=1S/C21H36N4O4S/c1-4-22-21(23-11-10-18-15-17(2)8-9-20(18)28-3)24-12-14-30(26,27)25-16-19-7-5-6-13-29-19/h8-9,15,19,25H,4-7,10-14,16H2,1-3H3,(H2,22,23,24)
InChIKeyFLQLHJYPAHUVFF-UHFFFAOYSA-N
XLogP1.59
TPSA101.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111828039
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111831276
1,3-diethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111117769
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111831653
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111831077
1-ethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111830987
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137981
2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111388961
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111339978
1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111827652
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833578
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111767958

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine (CID 111831844) is 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine is CCN/C(=N\CCS(=O)(=O)NCC1CCCCO1)NCCc1cc(C)ccc1OC.
What is the InChIKey of 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine?
The InChIKey is FLQLHJYPAHUVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O4S/c1-4-22-21(23-11-10-18-15-17(2)8-9-20(18)28-3)24-12-14-30(26,27)25-16-19-7-5-6-13-29-19/h8-9,15,19,25H,4-7,10-14,16H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine?
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine has a molecular weight of 440.61 g/mol, XLogP of 1.59, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine is sourced from PubChem (CID 111831844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).