2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine

C18H34N4O2 — CID 111593794

IUPAC2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCOCCC(C)C
InChIInChI=1S/C18H34N4O2/c1-7-19-17(20-9-11-23-10-8-14(2)3)22-13-16-21-12-15(24-16)18(4,5)6/h12,14H,7-11,13H2,1-6H3,(H2,19,20,22)
InChIKeyIGECFHKDYOUJJL-UHFFFAOYSA-N
MW338.50 g/mol
LogP3.09
Rot. Bonds9

About 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine (PubChem CID 111593794) has the molecular formula C18H34N4O2 and a molecular weight of 338.50 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine
PubChem CID111593794
Molecular FormulaC18H34N4O2
Molecular Weight338.50 g/mol
Exact Mass338.27
IUPAC Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCOCCC(C)C
InChIInChI=1S/C18H34N4O2/c1-7-19-17(20-9-11-23-10-8-14(2)3)22-13-16-21-12-15(24-16)18(4,5)6/h12,14H,7-11,13H2,1-6H3,(H2,19,20,22)
InChIKeyIGECFHKDYOUJJL-UHFFFAOYSA-N
XLogP3.09
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 53.09
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-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111593778
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111592506
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-methylphenoxy)propyl]guanidine
CID 111595840
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111595522
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 111593579
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(4-phenylmethoxybutyl)guanidine
CID 111595101
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine
CID 111592737
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine
CID 111592823
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(2-phenylpropyl)guanidine
CID 111593790
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111814007
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111970698
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111593296

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine?
The IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine (CID 111593794) is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine.
What is the SMILES notation for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine?
The canonical SMILES for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine is CCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCOCCC(C)C.
What is the InChIKey of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine?
The InChIKey is IGECFHKDYOUJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O2/c1-7-19-17(20-9-11-23-10-8-14(2)3)22-13-16-21-12-15(24-16)18(4,5)6/h12,14H,7-11,13H2,1-6H3,(H2,19,20,22).
What are the key properties of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine?
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine has a molecular weight of 338.50 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine is sourced from PubChem (CID 111593794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).