1-ethyl-3-(4-hydroxycyclohexyl)-2-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine;hydroiodide

C20H29IN4O2 — CID 111979558

IUPAC1-ethyl-3-(4-hydroxycyclohexyl)-2-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(-c2ccc(C)cc2)o1)NC1CCC(O)CC1.I
InChIInChI=1S/C20H28N4O2.HI/c1-3-21-20(24-16-8-10-17(25)11-9-16)23-13-19-22-12-18(26-19)15-6-4-14(2)5-7-15;/h4-7,12,16-17,25H,3,8-11,13H2,1-2H3,(H2,21,23,24);1H
InChIKeyJUGXIWLIRHHTPT-UHFFFAOYSA-N
MW484.38 g/mol
LogP3.63
Rot. Bonds5

About 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine;hydroiodide

1-ethyl-3-(4-hydroxycyclohexyl)-2-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111979558) has the molecular formula C20H29IN4O2 and a molecular weight of 484.38 g/mol. Its IUPAC name is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID111979558
Molecular FormulaC20H29IN4O2
Molecular Weight484.38 g/mol
Exact Mass484.13
IUPAC Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(-c2ccc(C)cc2)o1)NC1CCC(O)CC1.I
InChIInChI=1S/C20H28N4O2.HI/c1-3-21-20(24-16-8-10-17(25)11-9-16)23-13-19-22-12-18(26-19)15-6-4-14(2)5-7-15;/h4-7,12,16-17,25H,3,8-11,13H2,1-2H3,(H2,21,23,24);1H
InChIKeyJUGXIWLIRHHTPT-UHFFFAOYSA-N
XLogP3.63
TPSA82.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.38
LogP ≤ 53.63
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111190744
1-tert-butyl-3-ethyl-2-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine
CID 111547089
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111189454
N-(4-hydroxycyclohexyl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
CID 110882855
2-benzyl-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190104
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190887
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111189457
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine
CID 109439833
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111190100
2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111189717
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 111979160
1-ethyl-3-(4-hydroxycyclohexyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111189957

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine;hydroiodide (CID 111979558) is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncc(-c2ccc(C)cc2)o1)NC1CCC(O)CC1.I.
What is the InChIKey of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is JUGXIWLIRHHTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2.HI/c1-3-21-20(24-16-8-10-17(25)11-9-16)23-13-19-22-12-18(26-19)15-6-4-14(2)5-7-15;/h4-7,12,16-17,25H,3,8-11,13H2,1-2H3,(H2,21,23,24);1H.
What are the key properties of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine;hydroiodide?
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 484.38 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111979558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).