2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide

C21H25IN4O2 — CID 111277052

IUPAC2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCOc1ccc(C)cc1)NCc1cc(-c2ccccc2)on1.I
InChIInChI=1S/C21H24N4O2.HI/c1-16-8-10-19(11-9-16)26-13-12-23-21(22-2)24-15-18-14-20(27-25-18)17-6-4-3-5-7-17;/h3-11,14H,12-13,15H2,1-2H3,(H2,22,23,24);1H
InChIKeyVRSBSISXQOJEAE-UHFFFAOYSA-N
MW492.36 g/mol
LogP4.01
Rot. Bonds7

About 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide

2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111277052) has the molecular formula C21H25IN4O2 and a molecular weight of 492.36 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111277052
Molecular FormulaC21H25IN4O2
Molecular Weight492.36 g/mol
Exact Mass492.10
IUPAC Name2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCOc1ccc(C)cc1)NCc1cc(-c2ccccc2)on1.I
InChIInChI=1S/C21H24N4O2.HI/c1-16-8-10-19(11-9-16)26-13-12-23-21(22-2)24-15-18-14-20(27-25-18)17-6-4-3-5-7-17;/h3-11,14H,12-13,15H2,1-2H3,(H2,22,23,24);1H
InChIKeyVRSBSISXQOJEAE-UHFFFAOYSA-N
XLogP4.01
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.36
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethoxyethyl)-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111896563
2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-propylguanidine;hydroiodide
CID 111226744
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111391592
2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372941
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111525031
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111883063
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590173
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111247767
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 109402030
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111277062
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111229663
2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277118

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide (CID 111277052) is 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCOc1ccc(C)cc1)NCc1cc(-c2ccccc2)on1.I.
What is the InChIKey of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is VRSBSISXQOJEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2.HI/c1-16-8-10-19(11-9-16)26-13-12-23-21(22-2)24-15-18-14-20(27-25-18)17-6-4-3-5-7-17;/h3-11,14H,12-13,15H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 492.36 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111277052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).