2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide

C20H23IN4O2 — CID 111806687

IUPAC2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
SMILESCc1noc(C)c1CC/N=C(\N)Nc1cccc(Oc2ccccc2)c1.I
InChIInChI=1S/C20H22N4O2.HI/c1-14-19(15(2)26-24-14)11-12-22-20(21)23-16-7-6-10-18(13-16)25-17-8-4-3-5-9-17;/h3-10,13H,11-12H2,1-2H3,(H3,21,22,23);1H
InChIKeyJHTXBPUEJYKIDN-UHFFFAOYSA-N
MW478.33 g/mol
LogP4.67
Rot. Bonds6

About 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide

2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide (PubChem CID 111806687) has the molecular formula C20H23IN4O2 and a molecular weight of 478.33 g/mol. Its IUPAC name is 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
PubChem CID111806687
Molecular FormulaC20H23IN4O2
Molecular Weight478.33 g/mol
Exact Mass478.09
IUPAC Name2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
SMILESCc1noc(C)c1CC/N=C(\N)Nc1cccc(Oc2ccccc2)c1.I
InChIInChI=1S/C20H22N4O2.HI/c1-14-19(15(2)26-24-14)11-12-22-20(21)23-16-7-6-10-18(13-16)25-17-8-4-3-5-9-17;/h3-10,13H,11-12H2,1-2H3,(H3,21,22,23);1H
InChIKeyJHTXBPUEJYKIDN-UHFFFAOYSA-N
XLogP4.67
TPSA85.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.33
LogP ≤ 54.67
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'}

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Related Compounds

2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111806731
1-(3,4-dimethoxyphenyl)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]guanidine;hydroiodide
CID 111806681
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(3-methoxyphenyl)guanidine
CID 119120487
2-[2-(6-methyl-3-pyridinyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111802501
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(3-phenoxyphenyl)acetamide
CID 78794827
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-phenylguanidine
CID 78989909
2-ethyl-1-(3-phenoxyphenyl)guanidine
CID 55068736
2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111599877
2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111800507
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]guanidine
CID 119147208
2-[2-(1-methylpyrazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine
CID 111599072
1-(3-phenoxyphenyl)-2-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111598315

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide (CID 111806687) is 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide is Cc1noc(C)c1CC/N=C(\N)Nc1cccc(Oc2ccccc2)c1.I.
What is the InChIKey of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The InChIKey is JHTXBPUEJYKIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2.HI/c1-14-19(15(2)26-24-14)11-12-22-20(21)23-16-7-6-10-18(13-16)25-17-8-4-3-5-9-17;/h3-10,13H,11-12H2,1-2H3,(H3,21,22,23);1H.
What are the key properties of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide has a molecular weight of 478.33 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111806687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).