1-ethyl-3-(2-methylsulfonylethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide

C11H24IN3O3S — CID 111137222

IUPAC1-ethyl-3-(2-methylsulfonylethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCO1)NCCS(C)(=O)=O.I
InChIInChI=1S/C11H23N3O3S.HI/c1-3-12-11(13-6-8-18(2,15)16)14-9-10-5-4-7-17-10;/h10H,3-9H2,1-2H3,(H2,12,13,14);1H
InChIKeyCQHYPQNQKPEELA-UHFFFAOYSA-N
MW405.30 g/mol
LogP0.38
Rot. Bonds6

About 1-ethyl-3-(2-methylsulfonylethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide

1-ethyl-3-(2-methylsulfonylethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111137222) has the molecular formula C11H24IN3O3S and a molecular weight of 405.30 g/mol. Its IUPAC name is 1-ethyl-3-(2-methylsulfonylethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-methylsulfonylethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111137222
Molecular FormulaC11H24IN3O3S
Molecular Weight405.30 g/mol
Exact Mass405.06
IUPAC Name1-ethyl-3-(2-methylsulfonylethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCO1)NCCS(C)(=O)=O.I
InChIInChI=1S/C11H23N3O3S.HI/c1-3-12-11(13-6-8-18(2,15)16)14-9-10-5-4-7-17-10;/h10H,3-9H2,1-2H3,(H2,12,13,14);1H
InChIKeyCQHYPQNQKPEELA-UHFFFAOYSA-N
XLogP0.38
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 50.38
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-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111827652
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]acetamide
CID 111137421
methyl 5-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]pentanoate;hydroiodide
CID 111139630
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111136475
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111139469
1-ethyl-3-(2-methoxyethyl)-2-(oxolan-2-ylmethyl)guanidine
CID 110940944
1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137818
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111692069
1-ethyl-2-(oxolan-2-ylmethyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 111778341
1-ethyl-2-(oxolan-2-ylmethyl)-3-prop-2-ynylguanidine;hydroiodide
CID 111137940
1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139082
1-tert-butyl-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 110965796

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methylsulfonylethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-methylsulfonylethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111137222) is 1-ethyl-3-(2-methylsulfonylethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-methylsulfonylethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-methylsulfonylethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\CC1CCCO1)NCCS(C)(=O)=O.I.
What is the InChIKey of 1-ethyl-3-(2-methylsulfonylethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is CQHYPQNQKPEELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O3S.HI/c1-3-12-11(13-6-8-18(2,15)16)14-9-10-5-4-7-17-10;/h10H,3-9H2,1-2H3,(H2,12,13,14);1H.
What are the key properties of 1-ethyl-3-(2-methylsulfonylethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-(2-methylsulfonylethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 405.30 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methylsulfonylethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111137222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).