2-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide

C21H31IN4O3S — CID 111282008

IUPAC2-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1S(=O)(=O)N(C)C)N(C)Cc1ccccc1OC.I
InChIInChI=1S/C21H30N4O3S.HI/c1-6-22-21(25(4)16-18-12-7-9-13-19(18)28-5)23-15-17-11-8-10-14-20(17)29(26,27)24(2)3;/h7-14H,6,15-16H2,1-5H3,(H,22,23);1H
InChIKeyIIVVWXQQIHEVJJ-UHFFFAOYSA-N
MW546.48 g/mol
LogP3.16
Rot. Bonds8

About 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide

2-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide (PubChem CID 111282008) has the molecular formula C21H31IN4O3S and a molecular weight of 546.48 g/mol. Its IUPAC name is 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
PubChem CID111282008
Molecular FormulaC21H31IN4O3S
Molecular Weight546.48 g/mol
Exact Mass546.12
IUPAC Name2-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1S(=O)(=O)N(C)C)N(C)Cc1ccccc1OC.I
InChIInChI=1S/C21H30N4O3S.HI/c1-6-22-21(25(4)16-18-12-7-9-13-19(18)28-5)23-15-17-11-8-10-14-20(17)29(26,27)24(2)3;/h7-14H,6,15-16H2,1-5H3,(H,22,23);1H
InChIKeyIIVVWXQQIHEVJJ-UHFFFAOYSA-N
XLogP3.16
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.48
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111285810
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-propylguanidine;hydroiodide
CID 111282326
2-[(4-cyanophenyl)methyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111281310
3-ethyl-2-[(2-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111215798
N-ethyl-4-[[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]benzamide
CID 111282431
2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111282751
2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]-N-propylacetamide;hydroiodide
CID 111282364
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-(2-methylsulfanylethyl)guanidine
CID 111282721
3-ethyl-1-[(2-methoxyphenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]-1-methylguanidine;hydroiodide
CID 111281516
3-ethyl-1-[(2-methoxyphenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]-1-methylguanidine
CID 111281517
N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide
CID 111282192
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215724

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide (CID 111282008) is 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide is CCN/C(=N\Cc1ccccc1S(=O)(=O)N(C)C)N(C)Cc1ccccc1OC.I.
What is the InChIKey of 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
The InChIKey is IIVVWXQQIHEVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S.HI/c1-6-22-21(25(4)16-18-12-7-9-13-19(18)28-5)23-15-17-11-8-10-14-20(17)29(26,27)24(2)3;/h7-14H,6,15-16H2,1-5H3,(H,22,23);1H.
What are the key properties of 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide has a molecular weight of 546.48 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111282008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).