1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine

C19H25F3N4O2 — CID 111595410

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ncc(C(C)(C)C)o1)NCc1ccc(OC)cc1C(F)(F)F
InChIInChI=1S/C19H25F3N4O2/c1-18(2,3)15-10-24-16(28-15)11-26-17(23-4)25-9-12-6-7-13(27-5)8-14(12)19(20,21)22/h6-8,10H,9,11H2,1-5H3,(H2,23,25,26)
InChIKeyGNPTUTRXPYZIEM-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.86
Rot. Bonds5

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine (PubChem CID 111595410) has the molecular formula C19H25F3N4O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
PubChem CID111595410
Molecular FormulaC19H25F3N4O2
Molecular Weight398.43 g/mol
Exact Mass398.19
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ncc(C(C)(C)C)o1)NCc1ccc(OC)cc1C(F)(F)F
InChIInChI=1S/C19H25F3N4O2/c1-18(2,3)15-10-24-16(28-15)11-26-17(23-4)25-9-12-6-7-13(27-5)8-14(12)19(20,21)22/h6-8,10H,9,11H2,1-5H3,(H2,23,25,26)
InChIKeyGNPTUTRXPYZIEM-UHFFFAOYSA-N
XLogP3.86
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.86
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-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981829
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine
CID 111593764
1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136912
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111595510
N-tert-butyl-2-[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111383935
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111592960
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111594184
1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111629074
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111595112
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-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
CID 109444739
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111593373

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine (CID 111595410) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine is C/N=C(\NCc1ncc(C(C)(C)C)o1)NCc1ccc(OC)cc1C(F)(F)F.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine?
The InChIKey is GNPTUTRXPYZIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4O2/c1-18(2,3)15-10-24-16(28-15)11-26-17(23-4)25-9-12-6-7-13(27-5)8-14(12)19(20,21)22/h6-8,10H,9,11H2,1-5H3,(H2,23,25,26).
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine has a molecular weight of 398.43 g/mol, XLogP of 3.86, 5 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]-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111595410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).