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

C17H24N4O — CID 111814036

IUPAC2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3,5-dimethylphenyl)guanidine
SMILESCc1cc(C)cc(N/C(N)=N/Cc2ncc(C(C)(C)C)o2)c1
InChIInChI=1S/C17H24N4O/c1-11-6-12(2)8-13(7-11)21-16(18)20-10-15-19-9-14(22-15)17(3,4)5/h6-9H,10H2,1-5H3,(H3,18,20,21)
InChIKeyOWHODJANFQYAKA-UHFFFAOYSA-N
MW300.41 g/mol
LogP3.52
Rot. Bonds3

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

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3,5-dimethylphenyl)guanidine (PubChem CID 111814036) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3,5-dimethylphenyl)guanidine.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3,5-dimethylphenyl)guanidine
PubChem CID111814036
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3,5-dimethylphenyl)guanidine
SMILESCc1cc(C)cc(N/C(N)=N/Cc2ncc(C(C)(C)C)o2)c1
InChIInChI=1S/C17H24N4O/c1-11-6-12(2)8-13(7-11)21-16(18)20-10-15-19-9-14(22-15)17(3,4)5/h6-9H,10H2,1-5H3,(H3,18,20,21)
InChIKeyOWHODJANFQYAKA-UHFFFAOYSA-N
XLogP3.52
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 53.52
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'}

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Related Compounds

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3-methylphenyl)guanidine
CID 119147836
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111814003
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111814007
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-octylguanidine;hydroiodide
CID 111814017
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111813993
1-(3,5-dimethylphenyl)-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111042013
2-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine
CID 119147414
1-(3,5-dimethylphenyl)-2-[(1-methylimidazol-2-yl)methyl]guanidine;hydroiodide
CID 119121548
1-(3,5-dimethylphenyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111087460
2-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 119147413
2-[2-(dimethylamino)-2-methylpropyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111028695
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
CID 110031291

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3,5-dimethylphenyl)guanidine?
The IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3,5-dimethylphenyl)guanidine (CID 111814036) is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3,5-dimethylphenyl)guanidine.
What is the SMILES notation for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3,5-dimethylphenyl)guanidine?
The canonical SMILES for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3,5-dimethylphenyl)guanidine is Cc1cc(C)cc(N/C(N)=N/Cc2ncc(C(C)(C)C)o2)c1.
What is the InChIKey of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3,5-dimethylphenyl)guanidine?
The InChIKey is OWHODJANFQYAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O/c1-11-6-12(2)8-13(7-11)21-16(18)20-10-15-19-9-14(22-15)17(3,4)5/h6-9H,10H2,1-5H3,(H3,18,20,21).
What are the key properties of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3,5-dimethylphenyl)guanidine?
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3,5-dimethylphenyl)guanidine has a molecular weight of 300.41 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3,5-dimethylphenyl)guanidine is sourced from PubChem (CID 111814036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).