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

C20H28N4O4S — CID 111213139

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H28N4O4S/c1-4-22-20(24-14-16-5-8-17(9-6-16)29(21,25)26)23-12-11-15-7-10-18(27-2)19(13-15)28-3/h5-10,13H,4,11-12,14H2,1-3H3,(H2,21,25,26)(H2,22,23,24)
InChIKeyWELBKNKZCMQIDA-UHFFFAOYSA-N
MW420.54 g/mol
LogP1.65
Rot. Bonds9

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine (PubChem CID 111213139) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine
PubChem CID111213139
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H28N4O4S/c1-4-22-20(24-14-16-5-8-17(9-6-16)29(21,25)26)23-12-11-15-7-10-18(27-2)19(13-15)28-3/h5-10,13H,4,11-12,14H2,1-3H3,(H2,21,25,26)(H2,22,23,24)
InChIKeyWELBKNKZCMQIDA-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

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-(methoxymethyl)phenyl]methyl]guanidine
CID 111213393
2-benzyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 110953561
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111588520
1-ethyl-3-(2-phenylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111134633
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111358024
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111878913
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine
CID 111213165
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111214280
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111588548
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134612
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111379978

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine (CID 111213139) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine?
The InChIKey is WELBKNKZCMQIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-4-22-20(24-14-16-5-8-17(9-6-16)29(21,25)26)23-12-11-15-7-10-18(27-2)19(13-15)28-3/h5-10,13H,4,11-12,14H2,1-3H3,(H2,21,25,26)(H2,22,23,24).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]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 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine is sourced from PubChem (CID 111213139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).