1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide

C17H37IN4O3S — CID 111515576

IUPAC1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)N1CCCCC1)NCCOCCS(C)(=O)=O.I
InChIInChI=1S/C17H36N4O3S.HI/c1-5-18-16(19-9-12-24-13-14-25(4,22)23)20-15-17(2,3)21-10-7-6-8-11-21;/h5-15H2,1-4H3,(H2,18,19,20);1H
InChIKeyDHNDMEMKNRULGI-UHFFFAOYSA-N
MW504.48 g/mol
LogP1.49
Rot. Bonds10

About 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide

1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide (PubChem CID 111515576) has the molecular formula C17H37IN4O3S and a molecular weight of 504.48 g/mol. Its IUPAC name is 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
PubChem CID111515576
Molecular FormulaC17H37IN4O3S
Molecular Weight504.48 g/mol
Exact Mass504.16
IUPAC Name1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)N1CCCCC1)NCCOCCS(C)(=O)=O.I
InChIInChI=1S/C17H36N4O3S.HI/c1-5-18-16(19-9-12-24-13-14-25(4,22)23)20-15-17(2,3)21-10-7-6-8-11-21;/h5-15H2,1-4H3,(H2,18,19,20);1H
InChIKeyDHNDMEMKNRULGI-UHFFFAOYSA-N
XLogP1.49
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.48
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111320386
tert-butyl N-[2-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111321005
2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111671465
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111606095
1-(2-butoxyethyl)-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315969
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111513673
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111321120
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111519118
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-propan-2-ylguanidine;hydroiodide
CID 111125239
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-prop-2-ynylguanidine
CID 111321466
1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]-2-nonylguanidine;hydroiodide
CID 111518762
1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111509929

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide (CID 111515576) is 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(C)N1CCCCC1)NCCOCCS(C)(=O)=O.I.
What is the InChIKey of 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The InChIKey is DHNDMEMKNRULGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4O3S.HI/c1-5-18-16(19-9-12-24-13-14-25(4,22)23)20-15-17(2,3)21-10-7-6-8-11-21;/h5-15H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide has a molecular weight of 504.48 g/mol, XLogP of 1.49, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111515576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).