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

C21H31IN4O4S — CID 111297842

IUPAC1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESCCOc1ccc(C(C)N/C(=N/C)NCc2cccc(S(N)(=O)=O)c2)cc1OCC.I
InChIInChI=1S/C21H30N4O4S.HI/c1-5-28-19-11-10-17(13-20(19)29-6-2)15(3)25-21(23-4)24-14-16-8-7-9-18(12-16)30(22,26)27;/h7-13,15H,5-6,14H2,1-4H3,(H2,22,26,27)(H2,23,24,25);1H
InChIKeyKLDQUQMNKPUDHG-UHFFFAOYSA-N
MW562.47 g/mol
LogP3.18
Rot. Bonds9

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

1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111297842) has the molecular formula C21H31IN4O4S and a molecular weight of 562.47 g/mol. Its IUPAC name is 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
PubChem CID111297842
Molecular FormulaC21H31IN4O4S
Molecular Weight562.47 g/mol
Exact Mass562.11
IUPAC Name1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESCCOc1ccc(C(C)N/C(=N/C)NCc2cccc(S(N)(=O)=O)c2)cc1OCC.I
InChIInChI=1S/C21H30N4O4S.HI/c1-5-28-19-11-10-17(13-20(19)29-6-2)15(3)25-21(23-4)24-14-16-8-7-9-18(12-16)30(22,26)27;/h7-13,15H,5-6,14H2,1-4H3,(H2,22,26,27)(H2,23,24,25);1H
InChIKeyKLDQUQMNKPUDHG-UHFFFAOYSA-N
XLogP3.18
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.47
LogP ≤ 53.18
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

3-[[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111298202
2-methyl-1-(1-phenylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 110948318
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111245880
1-[(3-cyanophenyl)methyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111297512
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111297759
1-[3-(benzenesulfonyl)propyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine
CID 111298307
1-[1-(3,4-diethoxyphenyl)ethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111298190
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111297987
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111297890
1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine
CID 111298247
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111298070
1-[1-(3,4-diethoxyphenyl)ethyl]-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111297983

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (CID 111297842) is 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is CCOc1ccc(C(C)N/C(=N/C)NCc2cccc(S(N)(=O)=O)c2)cc1OCC.I.
What is the InChIKey of 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is KLDQUQMNKPUDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S.HI/c1-5-28-19-11-10-17(13-20(19)29-6-2)15(3)25-21(23-4)24-14-16-8-7-9-18(12-16)30(22,26)27;/h7-13,15H,5-6,14H2,1-4H3,(H2,22,26,27)(H2,23,24,25);1H.
What are the key properties of 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 562.47 g/mol, XLogP of 3.18, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111297842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).