1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide

C15H34IN5O2S — CID 111568032

IUPAC1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide
SMILESCCC1CCCCN1CCN/C(=N/C)NCCNS(=O)(=O)CC.I
InChIInChI=1S/C15H33N5O2S.HI/c1-4-14-8-6-7-12-20(14)13-11-18-15(16-3)17-9-10-19-23(21,22)5-2;/h14,19H,4-13H2,1-3H3,(H2,16,17,18);1H
InChIKeyRXBCLBLXRHBSTK-UHFFFAOYSA-N
MW475.44 g/mol
LogP0.97
Rot. Bonds9

About 1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide

1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111568032) has the molecular formula C15H34IN5O2S and a molecular weight of 475.44 g/mol. Its IUPAC name is 1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111568032
Molecular FormulaC15H34IN5O2S
Molecular Weight475.44 g/mol
Exact Mass475.15
IUPAC Name1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide
SMILESCCC1CCCCN1CCN/C(=N/C)NCCNS(=O)(=O)CC.I
InChIInChI=1S/C15H33N5O2S.HI/c1-4-14-8-6-7-12-20(14)13-11-18-15(16-3)17-9-10-19-23(21,22)5-2;/h14,19H,4-13H2,1-3H3,(H2,16,17,18);1H
InChIKeyRXBCLBLXRHBSTK-UHFFFAOYSA-N
XLogP0.97
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.44
LogP ≤ 50.97
H-Bond Donors ≤ 53
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-(2-ethylpiperidin-1-yl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
CID 111567842
1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine
CID 111567843
1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
CID 111568278
1-(cyclopropylmethyl)-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111568492
2-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide
CID 111567802
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416367
1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111568164
1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111568377
1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111568209
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111568768
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine
CID 111568351
N-benzyl-2-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111567572

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide (CID 111568032) is 1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide is CCC1CCCCN1CCN/C(=N/C)NCCNS(=O)(=O)CC.I.
What is the InChIKey of 1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is RXBCLBLXRHBSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33N5O2S.HI/c1-4-14-8-6-7-12-20(14)13-11-18-15(16-3)17-9-10-19-23(21,22)5-2;/h14,19H,4-13H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide?
1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 475.44 g/mol, XLogP of 0.97, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111568032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).