2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine

C16H31N5O — CID 111595522

IUPAC2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCCN(C)C
InChIInChI=1S/C16H31N5O/c1-7-17-15(18-9-8-10-21(5)6)20-12-14-19-11-13(22-14)16(2,3)4/h11H,7-10,12H2,1-6H3,(H2,17,18,20)
InChIKeyHXWAZYNHRRUBDB-UHFFFAOYSA-N
MW309.46 g/mol
LogP1.98
Rot. Bonds7

About 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine (PubChem CID 111595522) has the molecular formula C16H31N5O and a molecular weight of 309.46 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
PubChem CID111595522
Molecular FormulaC16H31N5O
Molecular Weight309.46 g/mol
Exact Mass309.25
IUPAC Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCCN(C)C
InChIInChI=1S/C16H31N5O/c1-7-17-15(18-9-8-10-21(5)6)20-12-14-19-11-13(22-14)16(2,3)4/h11H,7-10,12H2,1-6H3,(H2,17,18,20)
InChIKeyHXWAZYNHRRUBDB-UHFFFAOYSA-N
XLogP1.98
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 51.98
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-[4-(N-methylanilino)butyl]guanidine;hydroiodide
CID 111593196
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]guanidine;hydroiodide
CID 111595381
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-[3-(2-methoxyethoxy)propyl]guanidine
CID 111593778
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-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-[2-(ethylsulfonylamino)ethyl]guanidine
CID 111592737
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111594671
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine;hydroiodide
CID 111594565
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(4-phenylmethoxybutyl)guanidine
CID 111595101
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine
CID 111594654
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111593794

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine?
The IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine (CID 111595522) is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine.
What is the SMILES notation for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine?
The canonical SMILES for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine is CCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCCN(C)C.
What is the InChIKey of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine?
The InChIKey is HXWAZYNHRRUBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O/c1-7-17-15(18-9-8-10-21(5)6)20-12-14-19-11-13(22-14)16(2,3)4/h11H,7-10,12H2,1-6H3,(H2,17,18,20).
What are the key properties of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine?
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine has a molecular weight of 309.46 g/mol, XLogP of 1.98, 7 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-[3-(dimethylamino)propyl]-3-ethylguanidine is sourced from PubChem (CID 111595522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).