1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine

C21H29N3O3S — CID 111613592

IUPAC1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCc1ccc(S(C)(=O)=O)cc1)NCCOc1ccc(C)cc1
InChIInChI=1S/C21H29N3O3S/c1-4-22-21(24-15-16-27-19-9-5-17(2)6-10-19)23-14-13-18-7-11-20(12-8-18)28(3,25)26/h5-12H,4,13-16H2,1-3H3,(H2,22,23,24)
InChIKeyXBPBAVJPOAGGPS-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.58
Rot. Bonds9

About 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine

1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine (PubChem CID 111613592) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine
PubChem CID111613592
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCc1ccc(S(C)(=O)=O)cc1)NCCOc1ccc(C)cc1
InChIInChI=1S/C21H29N3O3S/c1-4-22-21(24-15-16-27-19-9-5-17(2)6-10-19)23-14-13-18-7-11-20(12-8-18)28(3,25)26/h5-12H,4,13-16H2,1-3H3,(H2,22,23,24)
InChIKeyXBPBAVJPOAGGPS-UHFFFAOYSA-N
XLogP2.58
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 111836165
1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111838726
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111276481
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide
CID 111837478
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614064
2-[3-(2,6-dimethylphenoxy)propyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613479
2-butyl-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614327
1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136926826
1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 111839637
3-[2-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632782
1-ethyl-2-[2-(2-methoxyethoxy)ethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276791
N-[4-[2-[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111410426

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine (CID 111613592) is 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine is CCN/C(=N\CCc1ccc(S(C)(=O)=O)cc1)NCCOc1ccc(C)cc1.
What is the InChIKey of 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The InChIKey is XBPBAVJPOAGGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-4-22-21(24-15-16-27-19-9-5-17(2)6-10-19)23-14-13-18-7-11-20(12-8-18)28(3,25)26/h5-12H,4,13-16H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine has a molecular weight of 403.55 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine is sourced from PubChem (CID 111613592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).