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

C21H32N4O2 — CID 111594308

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ncc(C(C)(C)C)o1)NCc1ccccc1OCC(C)C
InChIInChI=1S/C21H32N4O2/c1-15(2)14-26-17-10-8-7-9-16(17)11-24-20(22-6)25-13-19-23-12-18(27-19)21(3,4)5/h7-10,12,15H,11,13-14H2,1-6H3,(H2,22,24,25)
InChIKeyVYMYGUQDTIRWRS-UHFFFAOYSA-N
MW372.51 g/mol
LogP3.87
Rot. Bonds7

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

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[2-(2-methylpropoxy)phenyl]methyl]guanidine (PubChem CID 111594308) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[2-(2-methylpropoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
PubChem CID111594308
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ncc(C(C)(C)C)o1)NCc1ccccc1OCC(C)C
InChIInChI=1S/C21H32N4O2/c1-15(2)14-26-17-10-8-7-9-16(17)11-24-20(22-6)25-13-19-23-12-18(27-19)21(3,4)5/h7-10,12,15H,11,13-14H2,1-6H3,(H2,22,24,25)
InChIKeyVYMYGUQDTIRWRS-UHFFFAOYSA-N
XLogP3.87
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-methylpropoxy)ethyl]guanidine
CID 111593296
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(2,2-diphenylethyl)-2-methylguanidine
CID 111594732
2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111343965
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 111595009
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111792852
1-[(2-butoxy-3-pyridinyl)methyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 111594096
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111991405
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methylguanidine
CID 111592723
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109408120
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 111593576
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111593373
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111592897

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[2-(2-methylpropoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[2-(2-methylpropoxy)phenyl]methyl]guanidine (CID 111594308) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[2-(2-methylpropoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[2-(2-methylpropoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[2-(2-methylpropoxy)phenyl]methyl]guanidine is C/N=C(\NCc1ncc(C(C)(C)C)o1)NCc1ccccc1OCC(C)C.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[2-(2-methylpropoxy)phenyl]methyl]guanidine?
The InChIKey is VYMYGUQDTIRWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-15(2)14-26-17-10-8-7-9-16(17)11-24-20(22-6)25-13-19-23-12-18(27-19)21(3,4)5/h7-10,12,15H,11,13-14H2,1-6H3,(H2,22,24,25).
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[2-(2-methylpropoxy)phenyl]methyl]guanidine?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[2-(2-methylpropoxy)phenyl]methyl]guanidine has a molecular weight of 372.51 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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-(2-methylpropoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111594308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).