1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide

C21H31IN4O4S — CID 111245880

IUPAC1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESCCOc1ccc(CCN/C(=N/C)NCc2cccc(S(N)(=O)=O)c2)cc1OCC.I
InChIInChI=1S/C21H30N4O4S.HI/c1-4-28-19-10-9-16(14-20(19)29-5-2)11-12-24-21(23-3)25-15-17-7-6-8-18(13-17)30(22,26)27;/h6-10,13-14H,4-5,11-12,15H2,1-3H3,(H2,22,26,27)(H2,23,24,25);1H
InChIKeyHBOVUJYUMUDZOA-UHFFFAOYSA-N
MW562.47 g/mol
LogP2.66
Rot. Bonds10

About 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide

1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111245880) has the molecular formula C21H31IN4O4S and a molecular weight of 562.47 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
PubChem CID111245880
Molecular FormulaC21H31IN4O4S
Molecular Weight562.47 g/mol
Exact Mass562.11
IUPAC Name1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESCCOc1ccc(CCN/C(=N/C)NCc2cccc(S(N)(=O)=O)c2)cc1OCC.I
InChIInChI=1S/C21H30N4O4S.HI/c1-4-28-19-10-9-16(14-20(19)29-5-2)11-12-24-21(23-3)25-15-17-7-6-8-18(13-17)30(22,26)27;/h6-10,13-14H,4-5,11-12,15H2,1-3H3,(H2,22,26,27)(H2,23,24,25);1H
InChIKeyHBOVUJYUMUDZOA-UHFFFAOYSA-N
XLogP2.66
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.47
LogP ≤ 52.66
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111245766
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111246125
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111395418
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111297842
3-[[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111246245
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine
CID 111774066
1-(2-methoxyethyl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 110939967
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111246046
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111232209
2-methyl-1-(3-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111199024
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111246360
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111245595

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (CID 111245880) is 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is CCOc1ccc(CCN/C(=N/C)NCc2cccc(S(N)(=O)=O)c2)cc1OCC.I.
What is the InChIKey of 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is HBOVUJYUMUDZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S.HI/c1-4-28-19-10-9-16(14-20(19)29-5-2)11-12-24-21(23-3)25-15-17-7-6-8-18(13-17)30(22,26)27;/h6-10,13-14H,4-5,11-12,15H2,1-3H3,(H2,22,26,27)(H2,23,24,25);1H.
What are the key properties of 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 562.47 g/mol, XLogP of 2.66, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111245880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).