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

C22H27IN4O — CID 111359707

IUPAC2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1coc(-c2ccc(C)cc2)n1)NCc1ccccc1C.I
InChIInChI=1S/C22H26N4O.HI/c1-16-8-10-18(11-9-16)21-26-20(15-27-21)12-13-24-22(23-3)25-14-19-7-5-4-6-17(19)2;/h4-11,15H,12-14H2,1-3H3,(H2,23,24,25);1H
InChIKeySXCGKROLISSJIB-UHFFFAOYSA-N
MW490.39 g/mol
LogP4.48
Rot. Bonds6

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

2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide (PubChem CID 111359707) has the molecular formula C22H27IN4O and a molecular weight of 490.39 g/mol. Its IUPAC name is 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
PubChem CID111359707
Molecular FormulaC22H27IN4O
Molecular Weight490.39 g/mol
Exact Mass490.12
IUPAC Name2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1coc(-c2ccc(C)cc2)n1)NCc1ccccc1C.I
InChIInChI=1S/C22H26N4O.HI/c1-16-8-10-18(11-9-16)21-26-20(15-27-21)12-13-24-22(23-3)25-14-19-7-5-4-6-17(19)2;/h4-11,15H,12-14H2,1-3H3,(H2,23,24,25);1H
InChIKeySXCGKROLISSJIB-UHFFFAOYSA-N
XLogP4.48
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 54.48
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-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111216452
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216072
1-(2-methoxyethyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine
CID 110941344
2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-methylpropyl)guanidine
CID 111180425
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552518
2-methyl-1-(4-methylpentyl)-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111943144
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
CID 111590510
2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376833
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111594153
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111610669
2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705041
2-methyl-1-[(2-methylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191363

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide (CID 111359707) is 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide is C/N=C(/NCCc1coc(-c2ccc(C)cc2)n1)NCc1ccccc1C.I.
What is the InChIKey of 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide?
The InChIKey is SXCGKROLISSJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O.HI/c1-16-8-10-18(11-9-16)21-26-20(15-27-21)12-13-24-22(23-3)25-14-19-7-5-4-6-17(19)2;/h4-11,15H,12-14H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide?
2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide has a molecular weight of 490.39 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111359707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).