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

C17H17IN4O — CID 110927486

IUPAC1-phenyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1cc(-c2ccccc2)on1)Nc1ccccc1
InChIInChI=1S/C17H16N4O.HI/c18-17(20-14-9-5-2-6-10-14)19-12-15-11-16(22-21-15)13-7-3-1-4-8-13;/h1-11H,12H2,(H3,18,19,20);1H
InChIKeyCUOBTRLDAYZMDR-UHFFFAOYSA-N
MW420.25 g/mol
LogP3.89
Rot. Bonds4

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

1-phenyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 110927486) has the molecular formula C17H17IN4O and a molecular weight of 420.25 g/mol. Its IUPAC name is 1-phenyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-phenyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID110927486
Molecular FormulaC17H17IN4O
Molecular Weight420.25 g/mol
Exact Mass420.04
IUPAC Name1-phenyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1cc(-c2ccccc2)on1)Nc1ccccc1
InChIInChI=1S/C17H16N4O.HI/c18-17(20-14-9-5-2-6-10-14)19-12-15-11-16(22-21-15)13-7-3-1-4-8-13;/h1-11H,12H2,(H3,18,19,20);1H
InChIKeyCUOBTRLDAYZMDR-UHFFFAOYSA-N
XLogP3.89
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.25
LogP ≤ 53.89
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'}

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Related Compounds

1-(3-methylphenyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111078048
1-(3-ethylphenyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111078093
2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111078091
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111078128
1-butan-2-yl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 110927490
1,1-diethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111078072
1-(2-methylpropyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111078067
1-hexyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111078074
2-benzyl-1-phenylguanidine
CID 12910062
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylguanidine;hydroiodide
CID 110927510
1-phenyl-2-(pyridin-4-ylmethyl)guanidine;hydroiodide
CID 110912451
1-phenyl-2-(pyridin-2-ylmethyl)guanidine
CID 62072214

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-phenyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide (CID 110927486) is 1-phenyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-phenyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-phenyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide is I.N/C(=N\Cc1cc(-c2ccccc2)on1)Nc1ccccc1.
What is the InChIKey of 1-phenyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is CUOBTRLDAYZMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O.HI/c18-17(20-14-9-5-2-6-10-14)19-12-15-11-16(22-21-15)13-7-3-1-4-8-13;/h1-11H,12H2,(H3,18,19,20);1H.
What are the key properties of 1-phenyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?
1-phenyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 420.25 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110927486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).