1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

C14H23F3IN5O — CID 111915866

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C)c(C)o1)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C14H22F3N5O.HI/c1-9-10(2)23-12(20-9)6-19-13(18-3)21-11-4-5-22(7-11)8-14(15,16)17;/h11H,4-8H2,1-3H3,(H2,18,19,21);1H
InChIKeyHMCCHYGHFXLKGQ-UHFFFAOYSA-N
MW461.27 g/mol
LogP2.21
Rot. Bonds4

About 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111915866) has the molecular formula C14H23F3IN5O and a molecular weight of 461.27 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
PubChem CID111915866
Molecular FormulaC14H23F3IN5O
Molecular Weight461.27 g/mol
Exact Mass461.09
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C)c(C)o1)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C14H22F3N5O.HI/c1-9-10(2)23-12(20-9)6-19-13(18-3)21-11-4-5-22(7-11)8-14(15,16)17;/h11H,4-8H2,1-3H3,(H2,18,19,21);1H
InChIKeyHMCCHYGHFXLKGQ-UHFFFAOYSA-N
XLogP2.21
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.27
LogP ≤ 52.21
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111915866) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is C/N=C(\NCc1nc(C)c(C)o1)NC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The InChIKey is HMCCHYGHFXLKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N5O.HI/c1-9-10(2)23-12(20-9)6-19-13(18-3)21-11-4-5-22(7-11)8-14(15,16)17;/h11H,4-8H2,1-3H3,(H2,18,19,21);1H.
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 461.27 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111915866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).