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

C19H21IN4O — CID 111813929

IUPAC1-(4-methylphenyl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2coc(-c3ccc(C)cc3)n2)cc1.I
InChIInChI=1S/C19H20N4O.HI/c1-13-3-7-15(8-4-13)18-22-17(12-24-18)11-21-19(20)23-16-9-5-14(2)6-10-16;/h3-10,12H,11H2,1-2H3,(H3,20,21,23);1H
InChIKeyVWLHDVVXPFCPGY-UHFFFAOYSA-N
MW448.31 g/mol
LogP4.50
Rot. Bonds4

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

1-(4-methylphenyl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111813929) has the molecular formula C19H21IN4O and a molecular weight of 448.31 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
PubChem CID111813929
Molecular FormulaC19H21IN4O
Molecular Weight448.31 g/mol
Exact Mass448.08
IUPAC Name1-(4-methylphenyl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2coc(-c3ccc(C)cc3)n2)cc1.I
InChIInChI=1S/C19H20N4O.HI/c1-13-3-7-15(8-4-13)18-22-17(12-24-18)11-21-19(20)23-16-9-5-14(2)6-10-16;/h3-10,12H,11H2,1-2H3,(H3,20,21,23);1H
InChIKeyVWLHDVVXPFCPGY-UHFFFAOYSA-N
XLogP4.50
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 54.50
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

2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-1-phenylguanidine
CID 111498146
1-(1-methoxypropan-2-yl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111813905
1-(3-methoxyphenyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111809385
2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111095193
1-(4-methylphenyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111064745
N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111813933
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(4-methylphenyl)guanidine
CID 111076145
1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-pentylguanidine;hydroiodide
CID 111590136
1-(3-methylbutyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111809343
1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-prop-2-ynylguanidine
CID 111591703
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111985550
2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethanamine
CID 25324136

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-methylphenyl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide (CID 111813929) is 1-(4-methylphenyl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-methylphenyl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-methylphenyl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide is Cc1ccc(N/C(N)=N/Cc2coc(-c3ccc(C)cc3)n2)cc1.I.
What is the InChIKey of 1-(4-methylphenyl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is VWLHDVVXPFCPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O.HI/c1-13-3-7-15(8-4-13)18-22-17(12-24-18)11-21-19(20)23-16-9-5-14(2)6-10-16;/h3-10,12H,11H2,1-2H3,(H3,20,21,23);1H.
What are the key properties of 1-(4-methylphenyl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?
1-(4-methylphenyl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 448.31 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111813929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).