1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine

C22H32N4O3S — CID 111641700

IUPAC1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCC(C)c1ccc(OC)cc1)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H32N4O3S/c1-4-24-22(25-15-13-17(2)19-7-9-20(29-3)10-8-19)26-16-14-18-5-11-21(12-6-18)30(23,27)28/h5-12,17H,4,13-16H2,1-3H3,(H2,23,27,28)(H2,24,25,26)
InChIKeyCEPISJGWIUIDFE-UHFFFAOYSA-N
MW432.59 g/mol
LogP2.63
Rot. Bonds10

About 1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine

1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine (PubChem CID 111641700) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is 1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
PubChem CID111641700
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Name1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCC(C)c1ccc(OC)cc1)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H32N4O3S/c1-4-24-22(25-15-13-17(2)19-7-9-20(29-3)10-8-19)26-16-14-18-5-11-21(12-6-18)30(23,27)28/h5-12,17H,4,13-16H2,1-3H3,(H2,23,27,28)(H2,24,25,26)
InChIKeyCEPISJGWIUIDFE-UHFFFAOYSA-N
XLogP2.63
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-ethylsulfonylethyl)-2-[3-(4-methoxyphenyl)butyl]guanidine
CID 111641824
1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methoxyphenyl)butyl]guanidine
CID 111641230
methyl 3-[[N-ethyl-N'-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]propanoate
CID 111641564
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111170022
1-ethyl-2-(2-ethylsulfonylethyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111169691
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111878913
1-ethyl-2-pentyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111129152
2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111692469
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111169563
1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-propan-2-ylguanidine
CID 111772018
2-[2-(benzenesulfonamido)ethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111169635
2-(4-methoxyphenyl)-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 110316930

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine (CID 111641700) is 1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine is CCN/C(=N\CCC(C)c1ccc(OC)cc1)NCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The InChIKey is CEPISJGWIUIDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-4-24-22(25-15-13-17(2)19-7-9-20(29-3)10-8-19)26-16-14-18-5-11-21(12-6-18)30(23,27)28/h5-12,17H,4,13-16H2,1-3H3,(H2,23,27,28)(H2,24,25,26).
What are the key properties of 1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine has a molecular weight of 432.59 g/mol, XLogP of 2.63, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine is sourced from PubChem (CID 111641700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).