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

C16H22N4O — CID 119147836

IUPAC2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/Cc2ncc(C(C)(C)C)o2)c1
InChIInChI=1S/C16H22N4O/c1-11-6-5-7-12(8-11)20-15(17)19-10-14-18-9-13(21-14)16(2,3)4/h5-9H,10H2,1-4H3,(H3,17,19,20)
InChIKeyMXWYAVOEEONAPZ-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.21
Rot. Bonds3

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

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3-methylphenyl)guanidine (PubChem CID 119147836) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3-methylphenyl)guanidine.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3-methylphenyl)guanidine
PubChem CID119147836
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/Cc2ncc(C(C)(C)C)o2)c1
InChIInChI=1S/C16H22N4O/c1-11-6-5-7-12(8-11)20-15(17)19-10-14-18-9-13(21-14)16(2,3)4/h5-9H,10H2,1-4H3,(H3,17,19,20)
InChIKeyMXWYAVOEEONAPZ-UHFFFAOYSA-N
XLogP3.21
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.21
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-(3,5-dimethylphenyl)guanidine
CID 111814036
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111814003
1-(3-methylphenyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111045993
1-(3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111081414
1-(3-methylphenyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111052104
2-[(3-chlorophenyl)methyl]-1-(3-methylphenyl)guanidine
CID 111024200
2-[2-(furan-2-yl)-2-hydroxypropyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111819927
2-[(2-methoxy-3-pyridinyl)methyl]-1-(3-methylphenyl)guanidine
CID 111050604
2-[[4-(dimethylamino)phenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111033118
2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine
CID 111023654
1-(3-methylphenyl)-2-(2,2,4-trimethylpentyl)guanidine;hydroiodide
CID 111911361
1-(3-methylphenyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111078048

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3-methylphenyl)guanidine?
The IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3-methylphenyl)guanidine (CID 119147836) is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3-methylphenyl)guanidine.
What is the SMILES notation for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3-methylphenyl)guanidine?
The canonical SMILES for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3-methylphenyl)guanidine is Cc1cccc(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-methylphenyl)guanidine?
The InChIKey is MXWYAVOEEONAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-11-6-5-7-12(8-11)20-15(17)19-10-14-18-9-13(21-14)16(2,3)4/h5-9H,10H2,1-4H3,(H3,17,19,20).
What are the key properties of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3-methylphenyl)guanidine?
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-(3-methylphenyl)guanidine has a molecular weight of 286.38 g/mol, XLogP of 3.21, 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-methylphenyl)guanidine is sourced from PubChem (CID 119147836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).