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

C20H28N4O4S — CID 111878913

IUPAC2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)cc1OC)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H28N4O4S/c1-4-22-20(24-14-16-7-8-17(27-2)13-19(16)28-3)23-12-11-15-5-9-18(10-6-15)29(21,25)26/h5-10,13H,4,11-12,14H2,1-3H3,(H2,21,25,26)(H2,22,23,24)
InChIKeyLGLWSAGQYGVTQE-UHFFFAOYSA-N
MW420.54 g/mol
LogP1.65
Rot. Bonds9

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

2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine (PubChem CID 111878913) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
PubChem CID111878913
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Name2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)cc1OC)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H28N4O4S/c1-4-22-20(24-14-16-7-8-17(27-2)13-19(16)28-3)23-12-11-15-5-9-18(10-6-15)29(21,25)26/h5-10,13H,4,11-12,14H2,1-3H3,(H2,21,25,26)(H2,22,23,24)
InChIKeyLGLWSAGQYGVTQE-UHFFFAOYSA-N
XLogP1.65
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111879713
2-[(2,4-dimethoxyphenyl)methyl]-1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethylguanidine
CID 111879945
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111588654
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111213139
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
CID 111879914
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111169563
1-(2-tert-butylsulfonylethyl)-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111573368
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111671372
1-ethyl-3-(2-phenylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111134633
1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111641700
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111170022
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 111355206

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine (CID 111878913) is 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The canonical SMILES for 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine is CCN/C(=N\Cc1ccc(OC)cc1OC)NCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The InChIKey is LGLWSAGQYGVTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-4-22-20(24-14-16-7-8-17(27-2)13-19(16)28-3)23-12-11-15-5-9-18(10-6-15)29(21,25)26/h5-10,13H,4,11-12,14H2,1-3H3,(H2,21,25,26)(H2,22,23,24).
What are the key properties of 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine has a molecular weight of 420.54 g/mol, XLogP of 1.65, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine is sourced from PubChem (CID 111878913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).