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

C18H38IN5O3S — CID 109394865

IUPAC1-ethyl-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NC1CCN(CCOC)CC1.I
InChIInChI=1S/C18H37N5O3S.HI/c1-4-19-18(21-17-7-9-22(10-8-17)13-14-26-2)20-15-16-5-11-23(12-6-16)27(3,24)25;/h16-17H,4-15H2,1-3H3,(H2,19,20,21);1H
InChIKeyYJTSKZHZRGZFFC-UHFFFAOYSA-N
MW531.51 g/mol
LogP0.94
Rot. Bonds8

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

1-ethyl-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109394865) has the molecular formula C18H38IN5O3S and a molecular weight of 531.51 g/mol. Its IUPAC name is 1-ethyl-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
PubChem CID109394865
Molecular FormulaC18H38IN5O3S
Molecular Weight531.51 g/mol
Exact Mass531.17
IUPAC Name1-ethyl-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NC1CCN(CCOC)CC1.I
InChIInChI=1S/C18H37N5O3S.HI/c1-4-19-18(21-17-7-9-22(10-8-17)13-14-26-2)20-15-16-5-11-23(12-6-16)27(3,24)25;/h16-17H,4-15H2,1-3H3,(H2,19,20,21);1H
InChIKeyYJTSKZHZRGZFFC-UHFFFAOYSA-N
XLogP0.94
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.51
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 109394865) is 1-ethyl-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NC1CCN(CCOC)CC1.I.
What is the InChIKey of 1-ethyl-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is YJTSKZHZRGZFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N5O3S.HI/c1-4-19-18(21-17-7-9-22(10-8-17)13-14-26-2)20-15-16-5-11-23(12-6-16)27(3,24)25;/h16-17H,4-15H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 531.51 g/mol, XLogP of 0.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109394865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).