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

C19H23IN4O2S — CID 111614424

IUPAC1-[(4-cyanophenyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)NCc1ccc(C#N)cc1.I
InChIInChI=1S/C19H22N4O2S.HI/c1-21-19(23-14-17-5-3-16(13-20)4-6-17)22-12-11-15-7-9-18(10-8-15)26(2,24)25;/h3-10H,11-12,14H2,1-2H3,(H2,21,22,23);1H
InChIKeyQEQFZGPZNYGKTC-UHFFFAOYSA-N
MW498.39 g/mol
LogP2.49
Rot. Bonds6

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

1-[(4-cyanophenyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111614424) has the molecular formula C19H23IN4O2S and a molecular weight of 498.39 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111614424
Molecular FormulaC19H23IN4O2S
Molecular Weight498.39 g/mol
Exact Mass498.06
IUPAC Name1-[(4-cyanophenyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)NCc1ccc(C#N)cc1.I
InChIInChI=1S/C19H22N4O2S.HI/c1-21-19(23-14-17-5-3-16(13-20)4-6-17)22-12-11-15-7-9-18(10-8-15)26(2,24)25;/h3-10H,11-12,14H2,1-2H3,(H2,21,22,23);1H
InChIKeyQEQFZGPZNYGKTC-UHFFFAOYSA-N
XLogP2.49
TPSA94.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.39
LogP ≤ 52.49
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'}

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Related Compounds

1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111892084
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111169817
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111169818
1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614872
1-[(4-cyanophenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111171391
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[(4-phenoxyphenyl)methyl]guanidine
CID 111614883
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(3-phenylpropyl)guanidine
CID 111199230
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(naphthalen-2-ylmethyl)guanidine
CID 111613870
N-butan-2-yl-4-[[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111613427
1-(2-ethoxyethyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614093
2-methyl-1-[(4-methylphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111245416
1-[(4-cyanophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111354529

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide (CID 111614424) is 1-[(4-cyanophenyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)NCc1ccc(C#N)cc1.I.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is QEQFZGPZNYGKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S.HI/c1-21-19(23-14-17-5-3-16(13-20)4-6-17)22-12-11-15-7-9-18(10-8-15)26(2,24)25;/h3-10H,11-12,14H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[(4-cyanophenyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
1-[(4-cyanophenyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 498.39 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111614424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).