2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-phenylguanidine

C16H22N4O — CID 111465268

IUPAC2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-phenylguanidine
SMILESCCC(CC)c1cc(C/N=C(\N)Nc2ccccc2)on1
InChIInChI=1S/C16H22N4O/c1-3-12(4-2)15-10-14(21-20-15)11-18-16(17)19-13-8-6-5-7-9-13/h5-10,12H,3-4,11H2,1-2H3,(H3,17,18,19)
InChIKeyRZEHLXWXWNSSJU-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.51
Rot. Bonds6

About 2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-phenylguanidine

2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-phenylguanidine (PubChem CID 111465268) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-phenylguanidine.

Molecular Properties

Compound Name2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-phenylguanidine
PubChem CID111465268
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-phenylguanidine
SMILESCCC(CC)c1cc(C/N=C(\N)Nc2ccccc2)on1
InChIInChI=1S/C16H22N4O/c1-3-12(4-2)15-10-14(21-20-15)11-18-16(17)19-13-8-6-5-7-9-13/h5-10,12H,3-4,11H2,1-2H3,(H3,17,18,19)
InChIKeyRZEHLXWXWNSSJU-UHFFFAOYSA-N
XLogP3.51
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.51
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'}

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Related Compounds

2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111820158
1-(3-chloro-4-methoxyphenyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111820173
2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111675144
1-hexyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111820204
1-(3-methylbutyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111820163
1-(3-anilinopropyl)-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111676124
2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111820141
1-(4-methoxyphenyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111813657
1-(3-ethylphenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine
CID 119120632
2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111675587
N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111820191
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-phenylguanidine
CID 78989909

Frequently Asked Questions

What is the IUPAC name of 2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-phenylguanidine?
The IUPAC name of 2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-phenylguanidine (CID 111465268) is 2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-phenylguanidine.
What is the SMILES notation for 2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-phenylguanidine?
The canonical SMILES for 2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-phenylguanidine is CCC(CC)c1cc(C/N=C(\N)Nc2ccccc2)on1.
What is the InChIKey of 2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-phenylguanidine?
The InChIKey is RZEHLXWXWNSSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-3-12(4-2)15-10-14(21-20-15)11-18-16(17)19-13-8-6-5-7-9-13/h5-10,12H,3-4,11H2,1-2H3,(H3,17,18,19).
What are the key properties of 2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-phenylguanidine?
2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-phenylguanidine has a molecular weight of 286.38 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-phenylguanidine is sourced from PubChem (CID 111465268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).