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

C22H27IN4O — CID 111095193

IUPAC2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCc1ccc(-c2nc(CC/N=C(\N)Nc3cccc(C(C)C)c3)co2)cc1.I
InChIInChI=1S/C22H26N4O.HI/c1-15(2)18-5-4-6-19(13-18)26-22(23)24-12-11-20-14-27-21(25-20)17-9-7-16(3)8-10-17;/h4-10,13-15H,11-12H2,1-3H3,(H3,23,24,26);1H
InChIKeyVZCCARMLIOWDNJ-UHFFFAOYSA-N
MW490.39 g/mol
LogP5.36
Rot. Bonds6

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

2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (PubChem CID 111095193) has the molecular formula C22H27IN4O and a molecular weight of 490.39 g/mol. Its IUPAC name is 2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
PubChem CID111095193
Molecular FormulaC22H27IN4O
Molecular Weight490.39 g/mol
Exact Mass490.12
IUPAC Name2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCc1ccc(-c2nc(CC/N=C(\N)Nc3cccc(C(C)C)c3)co2)cc1.I
InChIInChI=1S/C22H26N4O.HI/c1-15(2)18-5-4-6-19(13-18)26-22(23)24-12-11-20-14-27-21(25-20)17-9-7-16(3)8-10-17;/h4-10,13-15H,11-12H2,1-3H3,(H3,23,24,26);1H
InChIKeyVZCCARMLIOWDNJ-UHFFFAOYSA-N
XLogP5.36
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.39
LogP ≤ 55.36
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

2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111097048
2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111091225
N-[4-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111086256
2-[(4-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111025993
2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-1-phenylguanidine
CID 111498146
1-(4-methylphenyl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111813929
1-(3,4-dimethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine
CID 111097097
2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111090512
2-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111043793
1,1-diethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111095161
2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111089161
1-(3-methoxyphenyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111809385

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (CID 111095193) is 2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is Cc1ccc(-c2nc(CC/N=C(\N)Nc3cccc(C(C)C)c3)co2)cc1.I.
What is the InChIKey of 2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The InChIKey is VZCCARMLIOWDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O.HI/c1-15(2)18-5-4-6-19(13-18)26-22(23)24-12-11-20-14-27-21(25-20)17-9-7-16(3)8-10-17;/h4-10,13-15H,11-12H2,1-3H3,(H3,23,24,26);1H.
What are the key properties of 2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide has a molecular weight of 490.39 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111095193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).