2-[3-(oxan-4-yloxy)propyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C15H26IN3O2S — CID 111819463

IUPAC2-[3-(oxan-4-yloxy)propyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\CCCOC1CCOCC1)NCCc1cccs1
InChIInChI=1S/C15H25N3O2S.HI/c16-15(18-8-4-14-3-1-12-21-14)17-7-2-9-20-13-5-10-19-11-6-13;/h1,3,12-13H,2,4-11H2,(H3,16,17,18);1H
InChIKeyLKMWQJDTSLHMQD-UHFFFAOYSA-N
MW439.36 g/mol
LogP2.40
Rot. Bonds8

About 2-[3-(oxan-4-yloxy)propyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide

2-[3-(oxan-4-yloxy)propyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111819463) has the molecular formula C15H26IN3O2S and a molecular weight of 439.36 g/mol. Its IUPAC name is 2-[3-(oxan-4-yloxy)propyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(oxan-4-yloxy)propyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111819463
Molecular FormulaC15H26IN3O2S
Molecular Weight439.36 g/mol
Exact Mass439.08
IUPAC Name2-[3-(oxan-4-yloxy)propyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\CCCOC1CCOCC1)NCCc1cccs1
InChIInChI=1S/C15H25N3O2S.HI/c16-15(18-8-4-14-3-1-12-21-14)17-7-2-9-20-13-5-10-19-11-6-13;/h1,3,12-13H,2,4-11H2,(H3,16,17,18);1H
InChIKeyLKMWQJDTSLHMQD-UHFFFAOYSA-N
XLogP2.40
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.36
LogP ≤ 52.40
H-Bond Donors ≤ 52
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

2-(3-cyclopentyloxypropyl)-1-(2-thiophen-2-ylethyl)guanidine
CID 111089993
2-[3-(oxolan-3-ylmethoxy)propyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111818568
1-(2-methoxyethyl)-2-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 111464935
2-butyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111023170
2-pentyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111022609
2-(3-phenylpropyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111024901
N-[3-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]propyl]cyclobutanecarboxamide
CID 111752382
2-[7-(dimethylamino)heptyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111084900
2-(oxan-2-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 119120012
2-[3-[cyclohexyl(methyl)amino]propyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111057350
2-(oxan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 119119724
2-[4-(diethylamino)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111059984

Frequently Asked Questions

What is the IUPAC name of 2-[3-(oxan-4-yloxy)propyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(oxan-4-yloxy)propyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111819463) is 2-[3-(oxan-4-yloxy)propyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(oxan-4-yloxy)propyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(oxan-4-yloxy)propyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide is I.N/C(=N\CCCOC1CCOCC1)NCCc1cccs1.
What is the InChIKey of 2-[3-(oxan-4-yloxy)propyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is LKMWQJDTSLHMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S.HI/c16-15(18-8-4-14-3-1-12-21-14)17-7-2-9-20-13-5-10-19-11-6-13;/h1,3,12-13H,2,4-11H2,(H3,16,17,18);1H.
What are the key properties of 2-[3-(oxan-4-yloxy)propyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
2-[3-(oxan-4-yloxy)propyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 439.36 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(oxan-4-yloxy)propyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111819463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).