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

C17H28N6O — CID 111594530

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
SMILESC/N=C(/NCc1ncc(C(C)(C)C)o1)NCC(C)Cn1cccn1
InChIInChI=1S/C17H28N6O/c1-13(12-23-8-6-7-22-23)9-20-16(18-5)21-11-15-19-10-14(24-15)17(2,3)4/h6-8,10,13H,9,11-12H2,1-5H3,(H2,18,20,21)
InChIKeyKONPBMHJPKUPCU-UHFFFAOYSA-N
MW332.45 g/mol
LogP2.17
Rot. Bonds6

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

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111594530) has the molecular formula C17H28N6O and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
PubChem CID111594530
Molecular FormulaC17H28N6O
Molecular Weight332.45 g/mol
Exact Mass332.23
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
SMILESC/N=C(/NCc1ncc(C(C)(C)C)o1)NCC(C)Cn1cccn1
InChIInChI=1S/C17H28N6O/c1-13(12-23-8-6-7-22-23)9-20-16(18-5)21-11-15-19-10-14(24-15)17(2,3)4/h6-8,10,13H,9,11-12H2,1-5H3,(H2,18,20,21)
InChIKeyKONPBMHJPKUPCU-UHFFFAOYSA-N
XLogP2.17
TPSA80.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 111594815
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(2,2-diphenylethyl)-2-methylguanidine
CID 111594732
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 109430732
1-benzyl-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 110954641
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111610974
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111710569
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109408120
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420935
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111592310
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420934
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
CID 111593787
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111182229

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine (CID 111594530) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine is C/N=C(/NCc1ncc(C(C)(C)C)o1)NCC(C)Cn1cccn1.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine?
The InChIKey is KONPBMHJPKUPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O/c1-13(12-23-8-6-7-22-23)9-20-16(18-5)21-11-15-19-10-14(24-15)17(2,3)4/h6-8,10,13H,9,11-12H2,1-5H3,(H2,18,20,21).
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 332.45 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111594530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).