2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide

C19H25IN4O3S — CID 111555178

IUPAC2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N\C)NCc1cccc(S(N)(=O)=O)c1.I
InChIInChI=1S/C19H24N4O3S.HI/c1-3-11-26-18-10-5-4-8-16(18)14-23-19(21-2)22-13-15-7-6-9-17(12-15)27(20,24)25;/h3-10,12H,1,11,13-14H2,2H3,(H2,20,24,25)(H2,21,22,23);1H
InChIKeyZWMCEHJAMJPFTK-UHFFFAOYSA-N
MW516.41 g/mol
LogP2.38
Rot. Bonds8

About 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide

2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111555178) has the molecular formula C19H25IN4O3S and a molecular weight of 516.41 g/mol. Its IUPAC name is 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
PubChem CID111555178
Molecular FormulaC19H25IN4O3S
Molecular Weight516.41 g/mol
Exact Mass516.07
IUPAC Name2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N\C)NCc1cccc(S(N)(=O)=O)c1.I
InChIInChI=1S/C19H24N4O3S.HI/c1-3-11-26-18-10-5-4-8-16(18)14-23-19(21-2)22-13-15-7-6-9-17(12-15)27(20,24)25;/h3-10,12H,1,11,13-14H2,2H3,(H2,20,24,25)(H2,21,22,23);1H
InChIKeyZWMCEHJAMJPFTK-UHFFFAOYSA-N
XLogP2.38
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.41
LogP ≤ 52.38
H-Bond Donors ≤ 53
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111690885
1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111982680
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556627
1-[(3-cyanophenyl)methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556317
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556864
1-(2-methoxyethyl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 110939967
2-methyl-1-(2-methylsulfonylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555251
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111878181
2-methyl-1-(2-phenoxyethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111005033
2-methyl-N-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111556232
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111249882
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-prop-2-ynylguanidine
CID 111555985

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (CID 111555178) is 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is C=CCOc1ccccc1CN/C(=N\C)NCc1cccc(S(N)(=O)=O)c1.I.
What is the InChIKey of 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is ZWMCEHJAMJPFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S.HI/c1-3-11-26-18-10-5-4-8-16(18)14-23-19(21-2)22-13-15-7-6-9-17(12-15)27(20,24)25;/h3-10,12H,1,11,13-14H2,2H3,(H2,20,24,25)(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 516.41 g/mol, XLogP of 2.38, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111555178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).