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

C20H27IN6O — CID 111951248

IUPAC1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCc1cc(-c2ccccc2)on1.I
InChIInChI=1S/C20H26N6O.HI/c1-5-21-20(23-13-18-14(2)24-26(4)15(18)3)22-12-17-11-19(27-25-17)16-9-7-6-8-10-16;/h6-11H,5,12-13H2,1-4H3,(H2,21,22,23);1H
InChIKeyJIAFJAQHNOZNGP-UHFFFAOYSA-N
MW494.38 g/mol
LogP3.57
Rot. Bonds6

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

1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111951248) has the molecular formula C20H27IN6O and a molecular weight of 494.38 g/mol. Its IUPAC name is 1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111951248
Molecular FormulaC20H27IN6O
Molecular Weight494.38 g/mol
Exact Mass494.13
IUPAC Name1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCc1cc(-c2ccccc2)on1.I
InChIInChI=1S/C20H26N6O.HI/c1-5-21-20(23-13-18-14(2)24-26(4)15(18)3)22-12-17-11-19(27-25-17)16-9-7-6-8-10-16;/h6-11H,5,12-13H2,1-4H3,(H2,21,22,23);1H
InChIKeyJIAFJAQHNOZNGP-UHFFFAOYSA-N
XLogP3.57
TPSA80.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.38
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(pyridin-2-ylmethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111547549
1,3-diethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111465939
1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111591776
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111183073
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 109431461
1-(3,3-diphenylpropyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782932
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111216231
1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377544
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952448
1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111782039
1-ethyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951795
1-ethyl-2-[(3-phenoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111953192

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111951248) is 1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1c(C)nn(C)c1C)NCc1cc(-c2ccccc2)on1.I.
What is the InChIKey of 1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is JIAFJAQHNOZNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O.HI/c1-5-21-20(23-13-18-14(2)24-26(4)15(18)3)22-12-17-11-19(27-25-17)16-9-7-6-8-10-16;/h6-11H,5,12-13H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 494.38 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111951248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).