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

C21H31IN4O4S — CID 111079892

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCc2ccc(S(=O)(=O)N(C)C(C)C)cc2)cc1OC.I
InChIInChI=1S/C21H30N4O4S.HI/c1-15(2)25(3)30(26,27)18-9-6-16(7-10-18)13-23-21(22)24-14-17-8-11-19(28-4)20(12-17)29-5;/h6-12,15H,13-14H2,1-5H3,(H3,22,23,24);1H
InChIKeyLCYWBWZBDAIMFK-UHFFFAOYSA-N
MW562.47 g/mol
LogP2.96
Rot. Bonds9

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

2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111079892) has the molecular formula C21H31IN4O4S and a molecular weight of 562.47 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111079892
Molecular FormulaC21H31IN4O4S
Molecular Weight562.47 g/mol
Exact Mass562.11
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCc2ccc(S(=O)(=O)N(C)C(C)C)cc2)cc1OC.I
InChIInChI=1S/C21H30N4O4S.HI/c1-15(2)25(3)30(26,27)18-9-6-16(7-10-18)13-23-21(22)24-14-17-8-11-19(28-4)20(12-17)29-5;/h6-12,15H,13-14H2,1-5H3,(H3,22,23,24);1H
InChIKeyLCYWBWZBDAIMFK-UHFFFAOYSA-N
XLogP2.96
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.47
LogP ≤ 52.96
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'}

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111079878
1-(3-methylbutyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111079838
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111045383
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]guanidine
CID 111025731
1-(4-methoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111079836
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111046622
1-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide
CID 111087420
1-[(3,4-dimethoxyphenyl)methyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111064484
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111096359
N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111030900
1-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methoxynaphthalen-2-yl)methyl]guanidine;hydroiodide
CID 111039094
1-[(3,4-dimethoxyphenyl)methyl]-2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]guanidine
CID 111810530

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide (CID 111079892) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide is COc1ccc(C/N=C(\N)NCc2ccc(S(=O)(=O)N(C)C(C)C)cc2)cc1OC.I.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is LCYWBWZBDAIMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S.HI/c1-15(2)25(3)30(26,27)18-9-6-16(7-10-18)13-23-21(22)24-14-17-8-11-19(28-4)20(12-17)29-5;/h6-12,15H,13-14H2,1-5H3,(H3,22,23,24);1H.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide?
2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 562.47 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111079892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).