1-ethyl-3-(2-ethylsulfonylethyl)-2-[3-(4-propan-2-ylphenyl)propyl]guanidine

C19H33N3O2S — CID 111549598

IUPAC1-ethyl-3-(2-ethylsulfonylethyl)-2-[3-(4-propan-2-ylphenyl)propyl]guanidine
SMILESCCN/C(=N\CCCc1ccc(C(C)C)cc1)NCCS(=O)(=O)CC
InChIInChI=1S/C19H33N3O2S/c1-5-20-19(22-14-15-25(23,24)6-2)21-13-7-8-17-9-11-18(12-10-17)16(3)4/h9-12,16H,5-8,13-15H2,1-4H3,(H2,20,21,22)
InChIKeyUEFNHZMZOWQMBB-UHFFFAOYSA-N
MW367.56 g/mol
LogP2.73
Rot. Bonds10

About 1-ethyl-3-(2-ethylsulfonylethyl)-2-[3-(4-propan-2-ylphenyl)propyl]guanidine

1-ethyl-3-(2-ethylsulfonylethyl)-2-[3-(4-propan-2-ylphenyl)propyl]guanidine (PubChem CID 111549598) has the molecular formula C19H33N3O2S and a molecular weight of 367.56 g/mol. Its IUPAC name is 1-ethyl-3-(2-ethylsulfonylethyl)-2-[3-(4-propan-2-ylphenyl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-ethylsulfonylethyl)-2-[3-(4-propan-2-ylphenyl)propyl]guanidine
PubChem CID111549598
Molecular FormulaC19H33N3O2S
Molecular Weight367.56 g/mol
Exact Mass367.23
IUPAC Name1-ethyl-3-(2-ethylsulfonylethyl)-2-[3-(4-propan-2-ylphenyl)propyl]guanidine
SMILESCCN/C(=N\CCCc1ccc(C(C)C)cc1)NCCS(=O)(=O)CC
InChIInChI=1S/C19H33N3O2S/c1-5-20-19(22-14-15-25(23,24)6-2)21-13-7-8-17-9-11-18(12-10-17)16(3)4/h9-12,16H,5-8,13-15H2,1-4H3,(H2,20,21,22)
InChIKeyUEFNHZMZOWQMBB-UHFFFAOYSA-N
XLogP2.73
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.56
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine
CID 111196936
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111979839
1-ethyl-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549261
1-ethyl-2-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 111549226
1-ethyl-3-(2-ethylsulfonylethyl)-2-[3-(4-methoxyphenyl)butyl]guanidine
CID 111641824
1-ethyl-2-(2-ethylsulfonylethyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111169691
1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111979911
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549237
2-butyl-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614327
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine
CID 111196350
1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(3-phenylpropyl)guanidine
CID 111199208
2-(3-benzylsulfonylpropyl)-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111196747

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-ethylsulfonylethyl)-2-[3-(4-propan-2-ylphenyl)propyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-ethylsulfonylethyl)-2-[3-(4-propan-2-ylphenyl)propyl]guanidine (CID 111549598) is 1-ethyl-3-(2-ethylsulfonylethyl)-2-[3-(4-propan-2-ylphenyl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-ethylsulfonylethyl)-2-[3-(4-propan-2-ylphenyl)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-ethylsulfonylethyl)-2-[3-(4-propan-2-ylphenyl)propyl]guanidine is CCN/C(=N\CCCc1ccc(C(C)C)cc1)NCCS(=O)(=O)CC.
What is the InChIKey of 1-ethyl-3-(2-ethylsulfonylethyl)-2-[3-(4-propan-2-ylphenyl)propyl]guanidine?
The InChIKey is UEFNHZMZOWQMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O2S/c1-5-20-19(22-14-15-25(23,24)6-2)21-13-7-8-17-9-11-18(12-10-17)16(3)4/h9-12,16H,5-8,13-15H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-(2-ethylsulfonylethyl)-2-[3-(4-propan-2-ylphenyl)propyl]guanidine?
1-ethyl-3-(2-ethylsulfonylethyl)-2-[3-(4-propan-2-ylphenyl)propyl]guanidine has a molecular weight of 367.56 g/mol, XLogP of 2.73, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-ethylsulfonylethyl)-2-[3-(4-propan-2-ylphenyl)propyl]guanidine is sourced from PubChem (CID 111549598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).