1-ethyl-3-(2-methylsulfonylethyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

C15H32IN3O4S — CID 111642653

IUPAC1-ethyl-3-(2-methylsulfonylethyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCOCC1)NCCS(C)(=O)=O.I
InChIInChI=1S/C15H31N3O4S.HI/c1-3-16-15(18-8-12-23(2,19)20)17-7-4-9-22-13-14-5-10-21-11-6-14;/h14H,3-13H2,1-2H3,(H2,16,17,18);1H
InChIKeyNNGRXMWTTIJTNZ-UHFFFAOYSA-N
MW477.41 g/mol
LogP1.04
Rot. Bonds10

About 1-ethyl-3-(2-methylsulfonylethyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

1-ethyl-3-(2-methylsulfonylethyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111642653) has the molecular formula C15H32IN3O4S and a molecular weight of 477.41 g/mol. Its IUPAC name is 1-ethyl-3-(2-methylsulfonylethyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-methylsulfonylethyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111642653
Molecular FormulaC15H32IN3O4S
Molecular Weight477.41 g/mol
Exact Mass477.12
IUPAC Name1-ethyl-3-(2-methylsulfonylethyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCOCC1)NCCS(C)(=O)=O.I
InChIInChI=1S/C15H31N3O4S.HI/c1-3-16-15(18-8-12-23(2,19)20)17-7-4-9-22-13-14-5-10-21-11-6-14;/h14H,3-13H2,1-2H3,(H2,16,17,18);1H
InChIKeyNNGRXMWTTIJTNZ-UHFFFAOYSA-N
XLogP1.04
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 51.04
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-(2-methoxyethyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643487
1-(2-butoxyethyl)-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643791
N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111643509
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643071
1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111988330
3-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111642133
1-ethyl-3-(5-methoxypentyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642674
1-ethyl-3-[2-(2-methylpropoxy)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644592
1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644681
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642986
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643464
1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111642556

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methylsulfonylethyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-methylsulfonylethyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 111642653) is 1-ethyl-3-(2-methylsulfonylethyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-methylsulfonylethyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-methylsulfonylethyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC1CCOCC1)NCCS(C)(=O)=O.I.
What is the InChIKey of 1-ethyl-3-(2-methylsulfonylethyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is NNGRXMWTTIJTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O4S.HI/c1-3-16-15(18-8-12-23(2,19)20)17-7-4-9-22-13-14-5-10-21-11-6-14;/h14H,3-13H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-3-(2-methylsulfonylethyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
1-ethyl-3-(2-methylsulfonylethyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 477.41 g/mol, XLogP of 1.04, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methylsulfonylethyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111642653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).