1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide

C22H39IN4O2S — CID 111892320

IUPAC1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NCCc1ccc(C(C)(C)C)cc1.I
InChIInChI=1S/C22H38N4O2S.HI/c1-6-23-21(25-17-19-12-15-26(16-13-19)29(5,27)28)24-14-11-18-7-9-20(10-8-18)22(2,3)4;/h7-10,19H,6,11-17H2,1-5H3,(H2,23,24,25);1H
InChIKeyIMFQUXQHMMEXBM-UHFFFAOYSA-N
MW550.55 g/mol
LogP3.37
Rot. Bonds7

About 1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide

1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111892320) has the molecular formula C22H39IN4O2S and a molecular weight of 550.55 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
PubChem CID111892320
Molecular FormulaC22H39IN4O2S
Molecular Weight550.55 g/mol
Exact Mass550.18
IUPAC Name1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NCCc1ccc(C(C)(C)C)cc1.I
InChIInChI=1S/C22H38N4O2S.HI/c1-6-23-21(25-17-19-12-15-26(16-13-19)29(5,27)28)24-14-11-18-7-9-20(10-8-18)22(2,3)4;/h7-10,19H,6,11-17H2,1-5H3,(H2,23,24,25);1H
InChIKeyIMFQUXQHMMEXBM-UHFFFAOYSA-N
XLogP3.37
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.55
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295695
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111379400
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111394971
1-ethyl-3-(2-phenylethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111560063
1-ethyl-3-hexyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111160966
1-ethyl-3-(3-methoxypropyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 110974734
2-(cyclopropylmethyl)-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111868408
1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109396713
1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415245
2-(cyclopropylmethyl)-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134664
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111614711
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111131064

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 111892320) is 1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NCCc1ccc(C(C)(C)C)cc1.I.
What is the InChIKey of 1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is IMFQUXQHMMEXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O2S.HI/c1-6-23-21(25-17-19-12-15-26(16-13-19)29(5,27)28)24-14-11-18-7-9-20(10-8-18)22(2,3)4;/h7-10,19H,6,11-17H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 550.55 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111892320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).