2-benzyl-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,1-dimethylguanidine

C17H24N4O — CID 111806680

IUPAC2-benzyl-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,1-dimethylguanidine
SMILESCc1noc(C)c1CCN/C(=N/Cc1ccccc1)N(C)C
InChIInChI=1S/C17H24N4O/c1-13-16(14(2)22-20-13)10-11-18-17(21(3)4)19-12-15-8-6-5-7-9-15/h5-9H,10-12H2,1-4H3,(H,18,19)
InChIKeyNHPLREKAAQFOLF-UHFFFAOYSA-N
MW300.41 g/mol
LogP2.54
Rot. Bonds5

About 2-benzyl-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,1-dimethylguanidine

2-benzyl-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,1-dimethylguanidine (PubChem CID 111806680) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is 2-benzyl-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-benzyl-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,1-dimethylguanidine
PubChem CID111806680
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name2-benzyl-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,1-dimethylguanidine
SMILESCc1noc(C)c1CCN/C(=N/Cc1ccccc1)N(C)C
InChIInChI=1S/C17H24N4O/c1-13-16(14(2)22-20-13)10-11-18-17(21(3)4)19-12-15-8-6-5-7-9-15/h5-9H,10-12H2,1-4H3,(H,18,19)
InChIKeyNHPLREKAAQFOLF-UHFFFAOYSA-N
XLogP2.54
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 52.54
H-Bond Donors ≤ 51
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-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
2-benzyl-1,1-dimethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 111802496
2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111751678
2-benzyl-1,1-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 111602407
2-benzyl-1,1-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111066939
2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111975400
3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,2-dimethyl-1-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 119158032
2-benzyl-1,1-dimethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 111806220
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-(1-hydroxy-3-phenylpropan-2-yl)urea
CID 111108502
3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N,N-dimethylpropanamide
CID 111068269
2-benzyl-3-[2-(2-methoxyphenyl)ethyl]-1,1-dimethylguanidine;hydroiodide
CID 111030115
3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,1-dimethylguanidine;hydroiodide
CID 111034192

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,1-dimethylguanidine?
The IUPAC name of 2-benzyl-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,1-dimethylguanidine (CID 111806680) is 2-benzyl-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,1-dimethylguanidine.
What is the SMILES notation for 2-benzyl-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,1-dimethylguanidine?
The canonical SMILES for 2-benzyl-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,1-dimethylguanidine is Cc1noc(C)c1CCN/C(=N/Cc1ccccc1)N(C)C.
What is the InChIKey of 2-benzyl-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,1-dimethylguanidine?
The InChIKey is NHPLREKAAQFOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O/c1-13-16(14(2)22-20-13)10-11-18-17(21(3)4)19-12-15-8-6-5-7-9-15/h5-9H,10-12H2,1-4H3,(H,18,19).
What are the key properties of 2-benzyl-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,1-dimethylguanidine?
2-benzyl-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,1-dimethylguanidine has a molecular weight of 300.41 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,1-dimethylguanidine is sourced from PubChem (CID 111806680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).