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

C21H29N3O2S — CID 111764837

IUPAC2-(2-benzylsulfinylethyl)-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
SMILESCCN/C(=N\CCS(=O)Cc1ccccc1)NCCOc1ccc(C)cc1
InChIInChI=1S/C21H29N3O2S/c1-3-22-21(23-13-15-26-20-11-9-18(2)10-12-20)24-14-16-27(25)17-19-7-5-4-6-8-19/h4-12H,3,13-17H2,1-2H3,(H2,22,23,24)
InChIKeyRYABDTWFFBLSFD-UHFFFAOYSA-N
MW387.55 g/mol
LogP2.88
Rot. Bonds10

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

2-(2-benzylsulfinylethyl)-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine (PubChem CID 111764837) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 2-(2-benzylsulfinylethyl)-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name2-(2-benzylsulfinylethyl)-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
PubChem CID111764837
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name2-(2-benzylsulfinylethyl)-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
SMILESCCN/C(=N\CCS(=O)Cc1ccccc1)NCCOc1ccc(C)cc1
InChIInChI=1S/C21H29N3O2S/c1-3-22-21(23-13-15-26-20-11-9-18(2)10-12-20)24-14-16-27(25)17-19-7-5-4-6-8-19/h4-12H,3,13-17H2,1-2H3,(H2,22,23,24)
InChIKeyRYABDTWFFBLSFD-UHFFFAOYSA-N
XLogP2.88
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 52.88
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

2-(2-benzylsulfinylethyl)-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111769002
2-[2-(benzenesulfinyl)ethyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111783764
2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276717
1-ethyl-2-[2-(2-methoxyethoxy)ethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276791
1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methylphenoxy)propyl]guanidine
CID 110940236
2-(2-benzylsulfinylethyl)-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461602
2-(2-cyclopropylethyl)-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111604669
2-chloro-N-[2-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]ethyl]benzamide;hydroiodide
CID 111277122
1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111768546
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(2-pyrazol-1-ylethyl)guanidine
CID 111277855
2-(2-benzylsulfinylethyl)-1-cyclohexyl-3-ethylguanidine
CID 111758780
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613592

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfinylethyl)-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
The IUPAC name of 2-(2-benzylsulfinylethyl)-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine (CID 111764837) is 2-(2-benzylsulfinylethyl)-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine.
What is the SMILES notation for 2-(2-benzylsulfinylethyl)-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
The canonical SMILES for 2-(2-benzylsulfinylethyl)-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine is CCN/C(=N\CCS(=O)Cc1ccccc1)NCCOc1ccc(C)cc1.
What is the InChIKey of 2-(2-benzylsulfinylethyl)-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
The InChIKey is RYABDTWFFBLSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-3-22-21(23-13-15-26-20-11-9-18(2)10-12-20)24-14-16-27(25)17-19-7-5-4-6-8-19/h4-12H,3,13-17H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-(2-benzylsulfinylethyl)-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
2-(2-benzylsulfinylethyl)-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine has a molecular weight of 387.55 g/mol, XLogP of 2.88, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfinylethyl)-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine is sourced from PubChem (CID 111764837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).