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

C17H22IN7O — CID 111591162

IUPAC2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1coc(-c2ccc(C)cc2)n1)NCc1nncn1C.I
InChIInChI=1S/C17H21N7O.HI/c1-12-4-6-13(7-5-12)16-22-14(10-25-16)8-19-17(18-2)20-9-15-23-21-11-24(15)3;/h4-7,10-11H,8-9H2,1-3H3,(H2,18,19,20);1H
InChIKeyXCRPKXLSWBCAGA-UHFFFAOYSA-N
MW467.32 g/mol
LogP2.26
Rot. Bonds5

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

2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111591162) has the molecular formula C17H22IN7O and a molecular weight of 467.32 g/mol. Its IUPAC name is 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111591162
Molecular FormulaC17H22IN7O
Molecular Weight467.32 g/mol
Exact Mass467.09
IUPAC Name2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1coc(-c2ccc(C)cc2)n1)NCc1nncn1C.I
InChIInChI=1S/C17H21N7O.HI/c1-12-4-6-13(7-5-12)16-22-14(10-25-16)8-19-17(18-2)20-9-15-23-21-11-24(15)3;/h4-7,10-11H,8-9H2,1-3H3,(H2,18,19,20);1H
InChIKeyXCRPKXLSWBCAGA-UHFFFAOYSA-N
XLogP2.26
TPSA93.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.32
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590712
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111590274
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(1-methylpyrrol-2-yl)methyl]guanidine
CID 119154886
2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111243881
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111591021
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590782
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111591354
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-methylsulfonylethyl)guanidine
CID 111590257
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 111592113
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 111590261
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590933
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111592127

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111591162) is 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1coc(-c2ccc(C)cc2)n1)NCc1nncn1C.I.
What is the InChIKey of 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is XCRPKXLSWBCAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O.HI/c1-12-4-6-13(7-5-12)16-22-14(10-25-16)8-19-17(18-2)20-9-15-23-21-11-24(15)3;/h4-7,10-11H,8-9H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 467.32 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111591162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).