2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine

C19H29F3N6O2 — CID 111990635

IUPAC2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C19H29F3N6O2/c1-6-23-16(27-12-14-26-11-13(30-14)17(2,3)4)25-8-7-18(29,19(20,21)22)15-24-9-10-28(15)5/h9-11,29H,6-8,12H2,1-5H3,(H2,23,25,27)
InChIKeyMTSHPASXHSZCDJ-UHFFFAOYSA-N
MW430.48 g/mol
LogP2.60
Rot. Bonds7

About 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine (PubChem CID 111990635) has the molecular formula C19H29F3N6O2 and a molecular weight of 430.48 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
PubChem CID111990635
Molecular FormulaC19H29F3N6O2
Molecular Weight430.48 g/mol
Exact Mass430.23
IUPAC Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C19H29F3N6O2/c1-6-23-16(27-12-14-26-11-13(30-14)17(2,3)4)25-8-7-18(29,19(20,21)22)15-24-9-10-28(15)5/h9-11,29H,6-8,12H2,1-5H3,(H2,23,25,27)
InChIKeyMTSHPASXHSZCDJ-UHFFFAOYSA-N
XLogP2.60
TPSA100.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine?
The IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine (CID 111990635) is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine.
What is the SMILES notation for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine?
The canonical SMILES for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine is CCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCC(O)(c1nccn1C)C(F)(F)F.
What is the InChIKey of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine?
The InChIKey is MTSHPASXHSZCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N6O2/c1-6-23-16(27-12-14-26-11-13(30-14)17(2,3)4)25-8-7-18(29,19(20,21)22)15-24-9-10-28(15)5/h9-11,29H,6-8,12H2,1-5H3,(H2,23,25,27).
What are the key properties of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine?
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine has a molecular weight of 430.48 g/mol, XLogP of 2.60, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine is sourced from PubChem (CID 111990635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).