1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide

C20H36IN3O3S — CID 111763332

IUPAC1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC)NCCS(=O)(=O)c1ccc(C(C)(C)C)cc1.I
InChIInChI=1S/C20H35N3O3S.HI/c1-6-21-19(22-13-8-15-26-7-2)23-14-16-27(24,25)18-11-9-17(10-12-18)20(3,4)5;/h9-12H,6-8,13-16H2,1-5H3,(H2,21,22,23);1H
InChIKeyPCHUPYPTNKCLDW-UHFFFAOYSA-N
MW525.50 g/mol
LogP3.36
Rot. Bonds10

About 1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide

1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide (PubChem CID 111763332) has the molecular formula C20H36IN3O3S and a molecular weight of 525.50 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
PubChem CID111763332
Molecular FormulaC20H36IN3O3S
Molecular Weight525.50 g/mol
Exact Mass525.15
IUPAC Name1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC)NCCS(=O)(=O)c1ccc(C(C)(C)C)cc1.I
InChIInChI=1S/C20H35N3O3S.HI/c1-6-21-19(22-13-8-15-26-7-2)23-14-16-27(24,25)18-11-9-17(10-12-18)20(3,4)5;/h9-12H,6-8,13-16H2,1-5H3,(H2,21,22,23);1H
InChIKeyPCHUPYPTNKCLDW-UHFFFAOYSA-N
XLogP3.36
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.50
LogP ≤ 53.36
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

1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110975276
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-hexylguanidine;hydroiodide
CID 111161326
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403278
2-(3-butoxypropyl)-1-(2-tert-butylsulfonylethyl)-3-ethylguanidine;hydroiodide
CID 111573470
1-(2-ethoxyethyl)-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111224057
1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111768078
2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400905
2-(3-ethoxypropyl)-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110940605
N-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111943872
2-(3-ethoxypropyl)-1-ethyl-3-hexylguanidine;hydroiodide
CID 111161864
2-(4-ethoxybutyl)-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896119
2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine;hydroiodide
CID 111117604

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide (CID 111763332) is 1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CCCOCC)NCCS(=O)(=O)c1ccc(C(C)(C)C)cc1.I.
What is the InChIKey of 1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide?
The InChIKey is PCHUPYPTNKCLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O3S.HI/c1-6-21-19(22-13-8-15-26-7-2)23-14-16-27(24,25)18-11-9-17(10-12-18)20(3,4)5;/h9-12H,6-8,13-16H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide?
1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide has a molecular weight of 525.50 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111763332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).