1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine

C20H34N4O4S — CID 111828039

IUPAC1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
SMILESCCN/C(=N\CCS(=O)(=O)NCC1CCCCO1)NCCc1ccc(OC)cc1
InChIInChI=1S/C20H34N4O4S/c1-3-21-20(22-12-11-17-7-9-18(27-2)10-8-17)23-13-15-29(25,26)24-16-19-6-4-5-14-28-19/h7-10,19,24H,3-6,11-16H2,1-2H3,(H2,21,22,23)
InChIKeyPQFPXJFATSXQME-UHFFFAOYSA-N
MW426.58 g/mol
LogP1.28
Rot. Bonds11

About 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine

1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine (PubChem CID 111828039) has the molecular formula C20H34N4O4S and a molecular weight of 426.58 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
PubChem CID111828039
Molecular FormulaC20H34N4O4S
Molecular Weight426.58 g/mol
Exact Mass426.23
IUPAC Name1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
SMILESCCN/C(=N\CCS(=O)(=O)NCC1CCCCO1)NCCc1ccc(OC)cc1
InChIInChI=1S/C20H34N4O4S/c1-3-21-20(22-12-11-17-7-9-18(27-2)10-8-17)23-13-15-29(25,26)24-16-19-6-4-5-14-28-19/h7-10,19,24H,3-6,11-16H2,1-2H3,(H2,21,22,23)
InChIKeyPQFPXJFATSXQME-UHFFFAOYSA-N
XLogP1.28
TPSA101.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 51.28
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-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111831653
1,3-diethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111117769
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111831276
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111831844
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-ethyl-2-(2-ethylsulfonylethyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111169691
1-ethyl-2-(3-indol-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide
CID 111830786
1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111827652
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethylguanidine
CID 111786485
1-ethyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136046
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111786484

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine (CID 111828039) is 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine is CCN/C(=N\CCS(=O)(=O)NCC1CCCCO1)NCCc1ccc(OC)cc1.
What is the InChIKey of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine?
The InChIKey is PQFPXJFATSXQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O4S/c1-3-21-20(22-12-11-17-7-9-18(27-2)10-8-17)23-13-15-29(25,26)24-16-19-6-4-5-14-28-19/h7-10,19,24H,3-6,11-16H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine?
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine has a molecular weight of 426.58 g/mol, XLogP of 1.28, 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-(4-methoxyphenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine is sourced from PubChem (CID 111828039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).