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

C22H39IN4O2S — CID 111760258

IUPAC1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCCS(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1.I
InChIInChI=1S/C22H38N4O2S.HI/c1-6-14-26-15-11-19(12-16-26)25-21(23-5)24-13-17-29(27,28)20-9-7-18(8-10-20)22(2,3)4;/h7-10,19H,6,11-17H2,1-5H3,(H2,23,24,25);1H
InChIKeySGNPWFICGWWCKU-UHFFFAOYSA-N
MW550.55 g/mol
LogP3.42
Rot. Bonds7

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

1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111760258) has the molecular formula C22H39IN4O2S and a molecular weight of 550.55 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111760258
Molecular FormulaC22H39IN4O2S
Molecular Weight550.55 g/mol
Exact Mass550.18
IUPAC Name1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCCS(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1.I
InChIInChI=1S/C22H38N4O2S.HI/c1-6-14-26-15-11-19(12-16-26)25-21(23-5)24-13-17-29(27,28)20-9-7-18(8-10-20)22(2,3)4;/h7-10,19H,6,11-17H2,1-5H3,(H2,23,24,25);1H
InChIKeySGNPWFICGWWCKU-UHFFFAOYSA-N
XLogP3.42
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.55
LogP ≤ 53.42
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-(diethylsulfamoyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111760237
2-methyl-1-(2-methyl-2-methylsulfonylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111966818
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019828
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111255544
2-methyl-1-(3-phenylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018452
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine;hydroiodide
CID 111977993
1-(3-anilinopropyl)-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017764
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018446
1-[3-(methanesulfonamido)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111018055
2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111019259
1-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019504
1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111780310

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111760258) is 1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/C)NCCS(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1.I.
What is the InChIKey of 1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is SGNPWFICGWWCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O2S.HI/c1-6-14-26-15-11-19(12-16-26)25-21(23-5)24-13-17-29(27,28)20-9-7-18(8-10-20)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)sulfonylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 550.55 g/mol, XLogP of 3.42, 7 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-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111760258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).