2-[2-(4-methylsulfonylphenoxy)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide

C19H26IN3O3S — CID 111804987

IUPAC2-[2-(4-methylsulfonylphenoxy)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/CCOc2ccc(S(C)(=O)=O)cc2)c1.I
InChIInChI=1S/C19H25N3O3S.HI/c1-14(2)15-5-4-6-16(13-15)22-19(20)21-11-12-25-17-7-9-18(10-8-17)26(3,23)24;/h4-10,13-14H,11-12H2,1-3H3,(H3,20,21,22);1H
InChIKeyGGJBZUSGEUWTHU-UHFFFAOYSA-N
MW503.41 g/mol
LogP3.64
Rot. Bonds7

About 2-[2-(4-methylsulfonylphenoxy)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide

2-[2-(4-methylsulfonylphenoxy)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (PubChem CID 111804987) has the molecular formula C19H26IN3O3S and a molecular weight of 503.41 g/mol. Its IUPAC name is 2-[2-(4-methylsulfonylphenoxy)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-methylsulfonylphenoxy)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
PubChem CID111804987
Molecular FormulaC19H26IN3O3S
Molecular Weight503.41 g/mol
Exact Mass503.07
IUPAC Name2-[2-(4-methylsulfonylphenoxy)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/CCOc2ccc(S(C)(=O)=O)cc2)c1.I
InChIInChI=1S/C19H25N3O3S.HI/c1-14(2)15-5-4-6-16(13-15)22-19(20)21-11-12-25-17-7-9-18(10-8-17)26(3,23)24;/h4-10,13-14H,11-12H2,1-3H3,(H3,20,21,22);1H
InChIKeyGGJBZUSGEUWTHU-UHFFFAOYSA-N
XLogP3.64
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.41
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

N-[3-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethoxy]phenyl]acetamide
CID 111101685
2-(3-methylsulfonylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111067197
2-(2-ethylsulfonylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111100417
2-[2-(2-methoxyethoxy)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111069303
2-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111043793
2-[3-(benzenesulfonyl)propyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111085346
methyl 3-[[amino-(3-propan-2-ylanilino)methylidene]amino]propanoate
CID 111063925
2-(5-methoxypentyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111087608
3-[[amino-(3-propan-2-ylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111068232
2-[3-(2-hydroxyethoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine
CID 110018620
1-cyclohexyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide
CID 111805015
N-[4-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111086256

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylsulfonylphenoxy)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(4-methylsulfonylphenoxy)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (CID 111804987) is 2-[2-(4-methylsulfonylphenoxy)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-methylsulfonylphenoxy)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-methylsulfonylphenoxy)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is CC(C)c1cccc(N/C(N)=N/CCOc2ccc(S(C)(=O)=O)cc2)c1.I.
What is the InChIKey of 2-[2-(4-methylsulfonylphenoxy)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The InChIKey is GGJBZUSGEUWTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S.HI/c1-14(2)15-5-4-6-16(13-15)22-19(20)21-11-12-25-17-7-9-18(10-8-17)26(3,23)24;/h4-10,13-14H,11-12H2,1-3H3,(H3,20,21,22);1H.
What are the key properties of 2-[2-(4-methylsulfonylphenoxy)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
2-[2-(4-methylsulfonylphenoxy)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide has a molecular weight of 503.41 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylsulfonylphenoxy)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111804987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).