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

C18H19IN4O — CID 111078048

IUPAC1-(3-methylphenyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/Cc2cc(-c3ccccc3)on2)c1.I
InChIInChI=1S/C18H18N4O.HI/c1-13-6-5-9-15(10-13)21-18(19)20-12-16-11-17(23-22-16)14-7-3-2-4-8-14;/h2-11H,12H2,1H3,(H3,19,20,21);1H
InChIKeyVQVNDSUMZHJTED-UHFFFAOYSA-N
MW434.28 g/mol
LogP4.19
Rot. Bonds4

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

1-(3-methylphenyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111078048) has the molecular formula C18H19IN4O and a molecular weight of 434.28 g/mol. Its IUPAC name is 1-(3-methylphenyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methylphenyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111078048
Molecular FormulaC18H19IN4O
Molecular Weight434.28 g/mol
Exact Mass434.06
IUPAC Name1-(3-methylphenyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/Cc2cc(-c3ccccc3)on2)c1.I
InChIInChI=1S/C18H18N4O.HI/c1-13-6-5-9-15(10-13)21-18(19)20-12-16-11-17(23-22-16)14-7-3-2-4-8-14;/h2-11H,12H2,1H3,(H3,19,20,21);1H
InChIKeyVQVNDSUMZHJTED-UHFFFAOYSA-N
XLogP4.19
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.28
LogP ≤ 54.19
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-phenyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 110927486
1-(3-ethylphenyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111078093
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111078128
2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111078091
1-butan-2-yl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 110927490
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
1-(3-methylphenyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111045993
1,1-diethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111078072
1-(3-methylphenyl)-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053610
1-(3-methylphenyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111052104
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111600820

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-methylphenyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide (CID 111078048) is 1-(3-methylphenyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methylphenyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-methylphenyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide is Cc1cccc(N/C(N)=N/Cc2cc(-c3ccccc3)on2)c1.I.
What is the InChIKey of 1-(3-methylphenyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is VQVNDSUMZHJTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O.HI/c1-13-6-5-9-15(10-13)21-18(19)20-12-16-11-17(23-22-16)14-7-3-2-4-8-14;/h2-11H,12H2,1H3,(H3,19,20,21);1H.
What are the key properties of 1-(3-methylphenyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?
1-(3-methylphenyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 434.28 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111078048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).