2-[(3,4-dimethoxyphenyl)methyl]-1-(2-sulfamoylethyl)guanidine;hydroiodide

C12H21IN4O4S — CID 111046622

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-(2-sulfamoylethyl)guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCCS(N)(=O)=O)cc1OC.I
InChIInChI=1S/C12H20N4O4S.HI/c1-19-10-4-3-9(7-11(10)20-2)8-16-12(13)15-5-6-21(14,17)18;/h3-4,7H,5-6,8H2,1-2H3,(H3,13,15,16)(H2,14,17,18);1H
InChIKeyKDSKHICVFMEIDU-UHFFFAOYSA-N
MW444.30 g/mol
LogP0.01
Rot. Bonds7

About 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-sulfamoylethyl)guanidine;hydroiodide

2-[(3,4-dimethoxyphenyl)methyl]-1-(2-sulfamoylethyl)guanidine;hydroiodide (PubChem CID 111046622) has the molecular formula C12H21IN4O4S and a molecular weight of 444.30 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-sulfamoylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-(2-sulfamoylethyl)guanidine;hydroiodide
PubChem CID111046622
Molecular FormulaC12H21IN4O4S
Molecular Weight444.30 g/mol
Exact Mass444.03
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-(2-sulfamoylethyl)guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCCS(N)(=O)=O)cc1OC.I
InChIInChI=1S/C12H20N4O4S.HI/c1-19-10-4-3-9(7-11(10)20-2)8-16-12(13)15-5-6-21(14,17)18;/h3-4,7H,5-6,8H2,1-2H3,(H3,13,15,16)(H2,14,17,18);1H
InChIKeyKDSKHICVFMEIDU-UHFFFAOYSA-N
XLogP0.01
TPSA129.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.30
LogP ≤ 50.01
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'}

Analyze 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-sulfamoylethyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(benzenesulfonyl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111085352
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(ethylsulfonylamino)propyl]guanidine
CID 111093519
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111030379
N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111030900
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)guanidine;hydroiodide
CID 111045553
1-(2-cyclopropylethyl)-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111814647
1-[2-(4-chlorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111024794
2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]-N-ethylacetamide
CID 111032102
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111025556
methyl 6-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111029161
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 111076263
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111096359

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-sulfamoylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-sulfamoylethyl)guanidine;hydroiodide (CID 111046622) is 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-sulfamoylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-sulfamoylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-sulfamoylethyl)guanidine;hydroiodide is COc1ccc(C/N=C(\N)NCCS(N)(=O)=O)cc1OC.I.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-sulfamoylethyl)guanidine;hydroiodide?
The InChIKey is KDSKHICVFMEIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4S.HI/c1-19-10-4-3-9(7-11(10)20-2)8-16-12(13)15-5-6-21(14,17)18;/h3-4,7H,5-6,8H2,1-2H3,(H3,13,15,16)(H2,14,17,18);1H.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-sulfamoylethyl)guanidine;hydroiodide?
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-sulfamoylethyl)guanidine;hydroiodide has a molecular weight of 444.30 g/mol, XLogP of 0.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-sulfamoylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111046622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).