1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine

C15H22F2N6O — CID 111593185

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ncc(C(C)(C)C)o1)NCc1nccn1C(F)F
InChIInChI=1S/C15H22F2N6O/c1-15(2,3)10-7-20-12(24-10)9-22-14(18-4)21-8-11-19-5-6-23(11)13(16)17/h5-7,13H,8-9H2,1-4H3,(H2,18,21,22)
InChIKeyJBJAWHDOPVTKHY-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.43
Rot. Bonds5

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine (PubChem CID 111593185) has the molecular formula C15H22F2N6O and a molecular weight of 340.38 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine
PubChem CID111593185
Molecular FormulaC15H22F2N6O
Molecular Weight340.38 g/mol
Exact Mass340.18
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ncc(C(C)(C)C)o1)NCc1nccn1C(F)F
InChIInChI=1S/C15H22F2N6O/c1-15(2,3)10-7-20-12(24-10)9-22-14(18-4)21-8-11-19-5-6-23(11)13(16)17/h5-7,13H,8-9H2,1-4H3,(H2,18,21,22)
InChIKeyJBJAWHDOPVTKHY-UHFFFAOYSA-N
XLogP2.43
TPSA80.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.43
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

5-Tert-butyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-oxazole
CID 45877204
N-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-N-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]acetamide
CID 71928332
N-[1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]-N-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]acetamide
CID 71928339
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-N-[1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]acetamide
CID 71928356
5-tert-butyl-2-(1H-imidazol-2-ylmethoxymethyl)-1,3-oxazole
CID 84596714
5-Tert-butyl-2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,3-oxazole
CID 75381265
1-[1-(difluoromethyl)imidazol-2-yl]-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine
CID 102673203
1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109428479
2-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109430561
1-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine
CID 111592639
1-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111594953
2-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111595312

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine (CID 111593185) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine is C/N=C(/NCc1ncc(C(C)(C)C)o1)NCc1nccn1C(F)F.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine?
The InChIKey is JBJAWHDOPVTKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N6O/c1-15(2,3)10-7-20-12(24-10)9-22-14(18-4)21-8-11-19-5-6-23(11)13(16)17/h5-7,13H,8-9H2,1-4H3,(H2,18,21,22).
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine has a molecular weight of 340.38 g/mol, XLogP of 2.43, 5 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]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 111593185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).