2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine

C17H29N3O5S — CID 111671372

IUPAC2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)cc1OC)NCCOCCS(C)(=O)=O
InChIInChI=1S/C17H29N3O5S/c1-5-18-17(19-8-9-25-10-11-26(4,21)22)20-13-14-6-7-15(23-2)12-16(14)24-3/h6-7,12H,5,8-11,13H2,1-4H3,(H2,18,19,20)
InChIKeyIWMYCHYJYLXWNM-UHFFFAOYSA-N
MW387.50 g/mol
LogP0.82
Rot. Bonds11

About 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine

2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine (PubChem CID 111671372) has the molecular formula C17H29N3O5S and a molecular weight of 387.50 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine.

Molecular Properties

Compound Name2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
PubChem CID111671372
Molecular FormulaC17H29N3O5S
Molecular Weight387.50 g/mol
Exact Mass387.18
IUPAC Name2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)cc1OC)NCCOCCS(C)(=O)=O
InChIInChI=1S/C17H29N3O5S/c1-5-18-17(19-8-9-25-10-11-26(4,21)22)20-13-14-6-7-15(23-2)12-16(14)24-3/h6-7,12H,5,8-11,13H2,1-4H3,(H2,18,19,20)
InChIKeyIWMYCHYJYLXWNM-UHFFFAOYSA-N
XLogP0.82
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-butoxyethyl)-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111878602
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
CID 111879914
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111512679
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111879123
1-(2-tert-butylsulfonylethyl)-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111573368
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111878913
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111246633
methyl 7-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate
CID 111878311
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111671354
1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983178
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111878374
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111513279

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine (CID 111671372) is 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine.
What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The canonical SMILES for 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine is CCN/C(=N\Cc1ccc(OC)cc1OC)NCCOCCS(C)(=O)=O.
What is the InChIKey of 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The InChIKey is IWMYCHYJYLXWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O5S/c1-5-18-17(19-8-9-25-10-11-26(4,21)22)20-13-14-6-7-15(23-2)12-16(14)24-3/h6-7,12H,5,8-11,13H2,1-4H3,(H2,18,19,20).
What are the key properties of 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine has a molecular weight of 387.50 g/mol, XLogP of 0.82, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine is sourced from PubChem (CID 111671372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).