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

C20H34IN3O3S — CID 111575230

IUPAC1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NCCOC1CCCCCC1.I
InChIInChI=1S/C20H33N3O3S.HI/c1-3-21-20(22-14-15-26-18-8-6-4-5-7-9-18)23-16-17-10-12-19(13-11-17)27(2,24)25;/h10-13,18H,3-9,14-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyCJTHOEMZVZBSOB-UHFFFAOYSA-N
MW523.48 g/mol
LogP3.50
Rot. Bonds8

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

1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111575230) has the molecular formula C20H34IN3O3S and a molecular weight of 523.48 g/mol. Its IUPAC name is 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
PubChem CID111575230
Molecular FormulaC20H34IN3O3S
Molecular Weight523.48 g/mol
Exact Mass523.14
IUPAC Name1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NCCOC1CCCCCC1.I
InChIInChI=1S/C20H33N3O3S.HI/c1-3-21-20(22-14-15-26-18-8-6-4-5-7-9-18)23-16-17-10-12-19(13-11-17)27(2,24)25;/h10-13,18H,3-9,14-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyCJTHOEMZVZBSOB-UHFFFAOYSA-N
XLogP3.50
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.48
LogP ≤ 53.50
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

2-[(4-cyanophenyl)methyl]-1-(2-cycloheptyloxyethyl)-3-ethylguanidine;hydroiodide
CID 111576198
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111986030
1-butyl-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111151477
1-(3-cyclopentyloxypropyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine
CID 111230993
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111576184
1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642077
2-[(3-cyanophenyl)methyl]-1-(2-cycloheptyloxyethyl)-3-ethylguanidine;hydroiodide
CID 111575690
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614903
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111576333
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614064
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111387033
1-(3-cyclopentyloxypropyl)-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394222

Frequently Asked Questions

What is the IUPAC name of 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide (CID 111575230) is 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NCCOC1CCCCCC1.I.
What is the InChIKey of 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is CJTHOEMZVZBSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3S.HI/c1-3-21-20(22-14-15-26-18-8-6-4-5-7-9-18)23-16-17-10-12-19(13-11-17)27(2,24)25;/h10-13,18H,3-9,14-16H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 523.48 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111575230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).