1-ethyl-3-hexyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

C17H27IN4OS — CID 111161034

IUPAC1-ethyl-3-hexyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCCCCCN/C(=N/Cc1coc(-c2cccs2)n1)NCC.I
InChIInChI=1S/C17H26N4OS.HI/c1-3-5-6-7-10-19-17(18-4-2)20-12-14-13-22-16(21-14)15-9-8-11-23-15;/h8-9,11,13H,3-7,10,12H2,1-2H3,(H2,18,19,20);1H
InChIKeyPFXSYGHNUFHQLQ-UHFFFAOYSA-N
MW462.40 g/mol
LogP4.66
Rot. Bonds9

About 1-ethyl-3-hexyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

1-ethyl-3-hexyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111161034) has the molecular formula C17H27IN4OS and a molecular weight of 462.40 g/mol. Its IUPAC name is 1-ethyl-3-hexyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-hexyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111161034
Molecular FormulaC17H27IN4OS
Molecular Weight462.40 g/mol
Exact Mass462.10
IUPAC Name1-ethyl-3-hexyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCCCCCN/C(=N/Cc1coc(-c2cccs2)n1)NCC.I
InChIInChI=1S/C17H26N4OS.HI/c1-3-5-6-7-10-19-17(18-4-2)20-12-14-13-22-16(21-14)15-9-8-11-23-15;/h8-9,11,13H,3-7,10,12H2,1-2H3,(H2,18,19,20);1H
InChIKeyPFXSYGHNUFHQLQ-UHFFFAOYSA-N
XLogP4.66
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 54.66
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

1-(3-ethoxypropyl)-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111224544
1-ethyl-3-(2-methoxyethyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 110940051
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111393108
1-ethyl-3-(3-methylbutan-2-yl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111000997
1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-pentylguanidine;hydroiodide
CID 111590136
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111532878
1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111611467
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111209439
1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111954766
1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111674190
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111237330
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111176185

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-hexyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-hexyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (CID 111161034) is 1-ethyl-3-hexyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-hexyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-hexyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is CCCCCCN/C(=N/Cc1coc(-c2cccs2)n1)NCC.I.
What is the InChIKey of 1-ethyl-3-hexyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is PFXSYGHNUFHQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4OS.HI/c1-3-5-6-7-10-19-17(18-4-2)20-12-14-13-22-16(21-14)15-9-8-11-23-15;/h8-9,11,13H,3-7,10,12H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-hexyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-hexyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 462.40 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-hexyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111161034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).