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

C15H21IN4O — CID 111591604

IUPAC1,1,2-trimethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1coc(-c2ccc(C)cc2)n1)N(C)C.I
InChIInChI=1S/C15H20N4O.HI/c1-11-5-7-12(8-6-11)14-18-13(10-20-14)9-17-15(16-2)19(3)4;/h5-8,10H,9H2,1-4H3,(H,16,17);1H
InChIKeyISGUTMVVMUGWPL-UHFFFAOYSA-N
MW400.26 g/mol
LogP2.91
Rot. Bonds3

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

1,1,2-trimethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111591604) has the molecular formula C15H21IN4O and a molecular weight of 400.26 g/mol. Its IUPAC name is 1,1,2-trimethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,1,2-trimethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
PubChem CID111591604
Molecular FormulaC15H21IN4O
Molecular Weight400.26 g/mol
Exact Mass400.08
IUPAC Name1,1,2-trimethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1coc(-c2ccc(C)cc2)n1)N(C)C.I
InChIInChI=1S/C15H20N4O.HI/c1-11-5-7-12(8-6-11)14-18-13(10-20-14)9-17-15(16-2)19(3)4;/h5-8,10H,9H2,1-4H3,(H,16,17);1H
InChIKeyISGUTMVVMUGWPL-UHFFFAOYSA-N
XLogP2.91
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 52.91
H-Bond Donors ≤ 51
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-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-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111591354
1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111591990
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-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590441
1-cyclopentyl-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111791017
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 111592113
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
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590606
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-methylphenoxy)ethyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590173

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trimethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1,1,2-trimethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide (CID 111591604) is 1,1,2-trimethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,1,2-trimethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1,1,2-trimethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide is C/N=C(/NCc1coc(-c2ccc(C)cc2)n1)N(C)C.I.
What is the InChIKey of 1,1,2-trimethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is ISGUTMVVMUGWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O.HI/c1-11-5-7-12(8-6-11)14-18-13(10-20-14)9-17-15(16-2)19(3)4;/h5-8,10H,9H2,1-4H3,(H,16,17);1H.
What are the key properties of 1,1,2-trimethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?
1,1,2-trimethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 400.26 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trimethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111591604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).