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

C17H28F3N5O — CID 111594953

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESC/N=C(/NCc1ncc(C(C)(C)C)o1)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C17H28F3N5O/c1-16(2,3)13-8-22-14(26-13)9-24-15(21-4)23-7-12-5-6-25(10-12)11-17(18,19)20/h8,12H,5-7,9-11H2,1-4H3,(H2,21,23,24)
InChIKeyUZBWSPBUCNJMNO-UHFFFAOYSA-N
MW375.44 g/mol
LogP2.52
Rot. Bonds5

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

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 111594953) has the molecular formula C17H28F3N5O and a molecular weight of 375.44 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID111594953
Molecular FormulaC17H28F3N5O
Molecular Weight375.44 g/mol
Exact Mass375.22
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESC/N=C(/NCc1ncc(C(C)(C)C)o1)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C17H28F3N5O/c1-16(2,3)13-8-22-14(26-13)9-24-15(21-4)23-7-12-5-6-25(10-12)11-17(18,19)20/h8,12H,5-7,9-11H2,1-4H3,(H2,21,23,24)
InChIKeyUZBWSPBUCNJMNO-UHFFFAOYSA-N
XLogP2.52
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.52
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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Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 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) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is C/N=C(/NCc1ncc(C(C)(C)C)o1)NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is UZBWSPBUCNJMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F3N5O/c1-16(2,3)13-8-22-14(26-13)9-24-15(21-4)23-7-12-5-6-25(10-12)11-17(18,19)20/h8,12H,5-7,9-11H2,1-4H3,(H2,21,23,24).
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 375.44 g/mol, XLogP of 2.52, 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]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 111594953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).