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

C19H27IN4OS — CID 111209439

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1coc(-c2cccs2)n1)NCCC1=CCCCC1.I
InChIInChI=1S/C19H26N4OS.HI/c1-2-20-19(21-11-10-15-7-4-3-5-8-15)22-13-16-14-24-18(23-16)17-9-6-12-25-17;/h6-7,9,12,14H,2-5,8,10-11,13H2,1H3,(H2,20,21,22);1H
InChIKeyLLRDVZCCGOOTTB-UHFFFAOYSA-N
MW486.42 g/mol
LogP4.97
Rot. Bonds7

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

1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111209439) has the molecular formula C19H27IN4OS and a molecular weight of 486.42 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111209439
Molecular FormulaC19H27IN4OS
Molecular Weight486.42 g/mol
Exact Mass486.10
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1coc(-c2cccs2)n1)NCCC1=CCCCC1.I
InChIInChI=1S/C19H26N4OS.HI/c1-2-20-19(21-11-10-15-7-4-3-5-8-15)22-13-16-14-24-18(23-16)17-9-6-12-25-17;/h6-7,9,12,14H,2-5,8,10-11,13H2,1H3,(H2,20,21,22);1H
InChIKeyLLRDVZCCGOOTTB-UHFFFAOYSA-N
XLogP4.97
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.42
LogP ≤ 54.97
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(2-methoxyethyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 110940051
1-ethyl-3-hexyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111161034
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-(3-ethoxypropyl)-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111224544
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111393108
3-[2-[[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634327
1-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111964440
1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111974191
1-ethyl-3-(3-methylbutan-2-yl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111000997
1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111611467
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111007388
1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111954766

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (CID 111209439) is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1coc(-c2cccs2)n1)NCCC1=CCCCC1.I.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is LLRDVZCCGOOTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS.HI/c1-2-20-19(21-11-10-15-7-4-3-5-8-15)22-13-16-14-24-18(23-16)17-9-6-12-25-17;/h6-7,9,12,14H,2-5,8,10-11,13H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 486.42 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111209439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).