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

C21H32N4O2 — CID 111401281

IUPAC2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCCc1coc(-c2ccc(C)cc2)n1
InChIInChI=1S/C21H32N4O2/c1-16(2)14-26-13-5-11-23-21(22-4)24-12-10-19-15-27-20(25-19)18-8-6-17(3)7-9-18/h6-9,15-16H,5,10-14H2,1-4H3,(H2,22,23,24)
InChIKeyVILFKEBYHSKCMG-UHFFFAOYSA-N
MW372.51 g/mol
LogP3.42
Rot. Bonds10

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

2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine (PubChem CID 111401281) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine
PubChem CID111401281
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCCc1coc(-c2ccc(C)cc2)n1
InChIInChI=1S/C21H32N4O2/c1-16(2)14-26-13-5-11-23-21(22-4)24-12-10-19-15-27-20(25-19)18-8-6-17(3)7-9-18/h6-9,15-16H,5,10-14H2,1-4H3,(H2,22,23,24)
InChIKeyVILFKEBYHSKCMG-UHFFFAOYSA-N
XLogP3.42
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.42
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'}

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Related Compounds

2-methyl-1-(4-methylpentyl)-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111943144
2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-methylpropyl)guanidine
CID 111180425
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111971933
1-(2-methoxyethyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine
CID 110941344
2-methyl-1-[2-(4-methylphenyl)ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111601756
1-(3-methoxypropyl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111591877
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine
CID 111716924
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111592097
1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111592021
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine
CID 111650412
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(3-phenoxypropyl)guanidine
CID 111417533
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 2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine?
The IUPAC name of 2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine (CID 111401281) is 2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine is C/N=C(\NCCCOCC(C)C)NCCc1coc(-c2ccc(C)cc2)n1.
What is the InChIKey of 2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine?
The InChIKey is VILFKEBYHSKCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-16(2)14-26-13-5-11-23-21(22-4)24-12-10-19-15-27-20(25-19)18-8-6-17(3)7-9-18/h6-9,15-16H,5,10-14H2,1-4H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine?
2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine has a molecular weight of 372.51 g/mol, XLogP of 3.42, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine is sourced from PubChem (CID 111401281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).