2-[3-(2,6-dimethylphenoxy)propyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine

C23H33N3O3S — CID 111613479

IUPAC2-[3-(2,6-dimethylphenoxy)propyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCCOc1c(C)cccc1C)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H33N3O3S/c1-5-24-23(25-15-7-17-29-22-18(2)8-6-9-19(22)3)26-16-14-20-10-12-21(13-11-20)30(4,27)28/h6,8-13H,5,7,14-17H2,1-4H3,(H2,24,25,26)
InChIKeyJJMJVBJFLHYOKB-UHFFFAOYSA-N
MW431.60 g/mol
LogP3.27
Rot. Bonds10

About 2-[3-(2,6-dimethylphenoxy)propyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine

2-[3-(2,6-dimethylphenoxy)propyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine (PubChem CID 111613479) has the molecular formula C23H33N3O3S and a molecular weight of 431.60 g/mol. Its IUPAC name is 2-[3-(2,6-dimethylphenoxy)propyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[3-(2,6-dimethylphenoxy)propyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
PubChem CID111613479
Molecular FormulaC23H33N3O3S
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC Name2-[3-(2,6-dimethylphenoxy)propyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCCOc1c(C)cccc1C)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H33N3O3S/c1-5-24-23(25-15-7-17-29-22-18(2)8-6-9-19(22)3)26-16-14-20-10-12-21(13-11-20)30(4,27)28/h6,8-13H,5,7,14-17H2,1-4H3,(H2,24,25,26)
InChIKeyJJMJVBJFLHYOKB-UHFFFAOYSA-N
XLogP3.27
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 53.27
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-butyl-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614327
2-(3-anilinopropyl)-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614731
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111613024
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613592
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111613015
1-ethyl-2-[2-(2-methoxyphenyl)ethyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614344
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614064
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111613474
1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614453
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111613926
1-ethyl-2-[3-(2-fluoro-N-methylanilino)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614747
1-[2-(2,6-dimethylphenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111404214

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-dimethylphenoxy)propyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The IUPAC name of 2-[3-(2,6-dimethylphenoxy)propyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine (CID 111613479) is 2-[3-(2,6-dimethylphenoxy)propyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[3-(2,6-dimethylphenoxy)propyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The canonical SMILES for 2-[3-(2,6-dimethylphenoxy)propyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine is CCN/C(=N\CCCOc1c(C)cccc1C)NCCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-[3-(2,6-dimethylphenoxy)propyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The InChIKey is JJMJVBJFLHYOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3S/c1-5-24-23(25-15-7-17-29-22-18(2)8-6-9-19(22)3)26-16-14-20-10-12-21(13-11-20)30(4,27)28/h6,8-13H,5,7,14-17H2,1-4H3,(H2,24,25,26).
What are the key properties of 2-[3-(2,6-dimethylphenoxy)propyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
2-[3-(2,6-dimethylphenoxy)propyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine has a molecular weight of 431.60 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-dimethylphenoxy)propyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine is sourced from PubChem (CID 111613479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).