1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

C16H20F3N5O2 — CID 111602056

IUPAC1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCC(F)(F)F)cc1)NCc1noc(C)n1
InChIInChI=1S/C16H20F3N5O2/c1-3-20-15(22-9-14-23-11(2)26-24-14)21-8-12-4-6-13(7-5-12)25-10-16(17,18)19/h4-7H,3,8-10H2,1-2H3,(H2,20,21,22)
InChIKeyFBVHGLHHGACBKK-UHFFFAOYSA-N
MW371.36 g/mol
LogP2.57
Rot. Bonds7

About 1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (PubChem CID 111602056) has the molecular formula C16H20F3N5O2 and a molecular weight of 371.36 g/mol. Its IUPAC name is 1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
PubChem CID111602056
Molecular FormulaC16H20F3N5O2
Molecular Weight371.36 g/mol
Exact Mass371.16
IUPAC Name1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCC(F)(F)F)cc1)NCc1noc(C)n1
InChIInChI=1S/C16H20F3N5O2/c1-3-20-15(22-9-14-23-11(2)26-24-14)21-8-12-4-6-13(7-5-12)25-10-16(17,18)19/h4-7H,3,8-10H2,1-2H3,(H2,20,21,22)
InChIKeyFBVHGLHHGACBKK-UHFFFAOYSA-N
XLogP2.57
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[[ethylamino-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111602054
1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111601991
1-ethyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111872131
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111465115
1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111602244
1-ethyl-3-(2-methoxyethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110939893
1-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111872440
1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871749
tert-butyl N-[2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111872665
2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365748
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871607
1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871170

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (CID 111602056) is 1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(OCC(F)(F)F)cc1)NCc1noc(C)n1.
What is the InChIKey of 1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The InChIKey is FBVHGLHHGACBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O2/c1-3-20-15(22-9-14-23-11(2)26-24-14)21-8-12-4-6-13(7-5-12)25-10-16(17,18)19/h4-7H,3,8-10H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine has a molecular weight of 371.36 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111602056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).