2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C14H24F3IN4O — CID 109474218

IUPAC2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1c(C)noc1C)NCCC(F)(F)F.I
InChIInChI=1S/C14H23F3N4O.HI/c1-4-18-13(20-9-7-14(15,16)17)19-8-5-6-12-10(2)21-22-11(12)3;/h4-9H2,1-3H3,(H2,18,19,20);1H
InChIKeyRSZQJVLROYFGFX-UHFFFAOYSA-N
MW448.27 g/mol
LogP3.35
Rot. Bonds7

About 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109474218) has the molecular formula C14H24F3IN4O and a molecular weight of 448.27 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109474218
Molecular FormulaC14H24F3IN4O
Molecular Weight448.27 g/mol
Exact Mass448.09
IUPAC Name2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1c(C)noc1C)NCCC(F)(F)F.I
InChIInChI=1S/C14H23F3N4O.HI/c1-4-18-13(20-9-7-14(15,16)17)19-8-5-6-12-10(2)21-22-11(12)3;/h4-9H2,1-3H3,(H2,18,19,20);1H
InChIKeyRSZQJVLROYFGFX-UHFFFAOYSA-N
XLogP3.35
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.27
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-propylguanidine
CID 111763431
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111979839
1-ethyl-2-(3-methoxypropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111547876
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine
CID 111769213
1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111986772
2-(3-ethoxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111778471
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109431910
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111768889
1-ethyl-2-(3-phenoxypropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778957
1-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111985353
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111764426
1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471740

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109474218) is 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CCCc1c(C)noc1C)NCCC(F)(F)F.I.
What is the InChIKey of 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is RSZQJVLROYFGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N4O.HI/c1-4-18-13(20-9-7-14(15,16)17)19-8-5-6-12-10(2)21-22-11(12)3;/h4-9H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 448.27 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109474218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).