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

C14H23F3N4O — CID 109474219

IUPAC2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCCc1c(C)noc1C)NCCC(F)(F)F
InChIInChI=1S/C14H23F3N4O/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)
InChIKeyYRLYFKNWVHQTCX-UHFFFAOYSA-N
MW320.36 g/mol
LogP2.73
Rot. Bonds7

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

2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109474219) has the molecular formula C14H23F3N4O and a molecular weight of 320.36 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.

Molecular Properties

Compound Name2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109474219
Molecular FormulaC14H23F3N4O
Molecular Weight320.36 g/mol
Exact Mass320.18
IUPAC Name2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCCc1c(C)noc1C)NCCC(F)(F)F
InChIInChI=1S/C14H23F3N4O/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)
InChIKeyYRLYFKNWVHQTCX-UHFFFAOYSA-N
XLogP2.73
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.73
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'}

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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?
The IUPAC name of 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109474219) is 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine.
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?
The canonical SMILES for 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CCCc1c(C)noc1C)NCCC(F)(F)F.
What is the InChIKey of 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is YRLYFKNWVHQTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N4O/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).
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?
2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 320.36 g/mol, XLogP of 2.73, 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 is sourced from PubChem (CID 109474219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).