1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

C17H29IN4O — CID 111782393

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(CC)no1)NCCC1=CCCCC1.I
InChIInChI=1S/C17H28N4O.HI/c1-3-15-12-16(22-21-15)13-20-17(18-4-2)19-11-10-14-8-6-5-7-9-14;/h8,12H,3-7,9-11,13H2,1-2H3,(H2,18,19,20);1H
InChIKeyGKWNNBSVUIMKBH-UHFFFAOYSA-N
MW432.35 g/mol
LogP3.80
Rot. Bonds7

About 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111782393) has the molecular formula C17H29IN4O and a molecular weight of 432.35 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111782393
Molecular FormulaC17H29IN4O
Molecular Weight432.35 g/mol
Exact Mass432.14
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(CC)no1)NCCC1=CCCCC1.I
InChIInChI=1S/C17H28N4O.HI/c1-3-15-12-16(22-21-15)13-20-17(18-4-2)19-11-10-14-8-6-5-7-9-14;/h8,12H,3-7,9-11,13H2,1-2H3,(H2,18,19,20);1H
InChIKeyGKWNNBSVUIMKBH-UHFFFAOYSA-N
XLogP3.80
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584599
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111782130
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111512441
1-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111964440
1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-propan-2-ylguanidine
CID 111780425
1-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine
CID 111964441
1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111781209
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111208928
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111793679
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111208838
2-[(4-cyanophenyl)methyl]-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine
CID 111208438
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 111139803

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111782393) is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(CC)no1)NCCC1=CCCCC1.I.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is GKWNNBSVUIMKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O.HI/c1-3-15-12-16(22-21-15)13-20-17(18-4-2)19-11-10-14-8-6-5-7-9-14;/h8,12H,3-7,9-11,13H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 432.35 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111782393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).