1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide

C19H26IN3O3S — CID 111169817

IUPAC1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(OC)cc1)NCc1ccc(S(C)(=O)=O)cc1.I
InChIInChI=1S/C19H25N3O3S.HI/c1-20-19(21-13-12-15-4-8-17(25-2)9-5-15)22-14-16-6-10-18(11-7-16)26(3,23)24;/h4-11H,12-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyKQEYHPQPEYVYNK-UHFFFAOYSA-N
MW503.41 g/mol
LogP2.62
Rot. Bonds7

About 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide

1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111169817) has the molecular formula C19H26IN3O3S and a molecular weight of 503.41 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
PubChem CID111169817
Molecular FormulaC19H26IN3O3S
Molecular Weight503.41 g/mol
Exact Mass503.07
IUPAC Name1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(OC)cc1)NCc1ccc(S(C)(=O)=O)cc1.I
InChIInChI=1S/C19H25N3O3S.HI/c1-20-19(21-13-12-15-4-8-17(25-2)9-5-15)22-14-16-6-10-18(11-7-16)26(3,23)24;/h4-11H,12-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyKQEYHPQPEYVYNK-UHFFFAOYSA-N
XLogP2.62
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.41
LogP ≤ 52.62
H-Bond Donors ≤ 52
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'}

Analyze 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)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-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111169818
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[(4-phenoxyphenyl)methyl]guanidine
CID 111614883
1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111892084
1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614872
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111170022
1-[(4-cyanophenyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614424
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(naphthalen-2-ylmethyl)guanidine
CID 111613870
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613512
1-(2-ethoxyethyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614093
1-(2-tert-butylsulfonylethyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111573708
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111169337
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(3-phenylpropyl)guanidine
CID 111199230

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide (CID 111169817) is 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCCc1ccc(OC)cc1)NCc1ccc(S(C)(=O)=O)cc1.I.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is KQEYHPQPEYVYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S.HI/c1-20-19(21-13-12-15-4-8-17(25-2)9-5-15)22-14-16-6-10-18(11-7-16)26(3,23)24;/h4-11H,12-14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 503.41 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111169817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).