1-(3,4-dimethoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide

C20H29IN4O4S — CID 111079878

IUPAC1-(3,4-dimethoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2ccc(S(=O)(=O)N(C)C(C)C)cc2)cc1OC.I
InChIInChI=1S/C20H28N4O4S.HI/c1-14(2)24(3)29(25,26)17-9-6-15(7-10-17)13-22-20(21)23-16-8-11-18(27-4)19(12-16)28-5;/h6-12,14H,13H2,1-5H3,(H3,21,22,23);1H
InChIKeyKAMZDNMNMZACLG-UHFFFAOYSA-N
MW548.45 g/mol
LogP3.28
Rot. Bonds8

About 1-(3,4-dimethoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide

1-(3,4-dimethoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111079878) has the molecular formula C20H29IN4O4S and a molecular weight of 548.45 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111079878
Molecular FormulaC20H29IN4O4S
Molecular Weight548.45 g/mol
Exact Mass548.10
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2ccc(S(=O)(=O)N(C)C(C)C)cc2)cc1OC.I
InChIInChI=1S/C20H28N4O4S.HI/c1-14(2)24(3)29(25,26)17-9-6-15(7-10-17)13-22-20(21)23-16-8-11-18(27-4)19(12-16)28-5;/h6-12,14H,13H2,1-5H3,(H3,21,22,23);1H
InChIKeyKAMZDNMNMZACLG-UHFFFAOYSA-N
XLogP3.28
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.45
LogP ≤ 53.28
H-Bond Donors ≤ 52
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 1-(3,4-dimethoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]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-(4-methoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111079836
2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111079892
1-(3,4-dimethoxyphenyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111046426
2-[(4-tert-butylphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111045467
1-(3-methylbutyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111079838
1-(3-chloro-4-methoxyphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111045106
1-butan-2-yl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 110920996
1-(3,4-dimethoxyphenyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]guanidine
CID 111100951
1-(3,4-dimethoxyphenyl)-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine
CID 111808554
2-[(4-chloro-3-methylphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 110032835
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111087128
N-[3-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111077678

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide (CID 111079878) is 1-(3,4-dimethoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/Cc2ccc(S(=O)(=O)N(C)C(C)C)cc2)cc1OC.I.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is KAMZDNMNMZACLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S.HI/c1-14(2)24(3)29(25,26)17-9-6-15(7-10-17)13-22-20(21)23-16-8-11-18(27-4)19(12-16)28-5;/h6-12,14H,13H2,1-5H3,(H3,21,22,23);1H.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide?
1-(3,4-dimethoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 548.45 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111079878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).