1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide

C23H26F3IN4O2 — CID 111856887

IUPAC1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCc1cc(-c2ccccc2)on1.I
InChIInChI=1S/C23H25F3N4O2.HI/c1-2-27-22(29-14-20-12-21(32-30-20)19-6-4-3-5-7-19)28-13-17-8-10-18(11-9-17)15-31-16-23(24,25)26;/h3-12H,2,13-16H2,1H3,(H2,27,28,29);1H
InChIKeyCXMQSOFKNZMYEC-UHFFFAOYSA-N
MW574.39 g/mol
LogP5.29
Rot. Bonds9

About 1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111856887) has the molecular formula C23H26F3IN4O2 and a molecular weight of 574.39 g/mol. Its IUPAC name is 1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111856887
Molecular FormulaC23H26F3IN4O2
Molecular Weight574.39 g/mol
Exact Mass574.11
IUPAC Name1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCc1cc(-c2ccccc2)on1.I
InChIInChI=1S/C23H25F3N4O2.HI/c1-2-27-22(29-14-20-12-21(32-30-20)19-6-4-3-5-7-19)28-13-17-8-10-18(11-9-17)15-31-16-23(24,25)26;/h3-12H,2,13-16H2,1H3,(H2,27,28,29);1H
InChIKeyCXMQSOFKNZMYEC-UHFFFAOYSA-N
XLogP5.29
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.39
LogP ≤ 55.29
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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Related Compounds

1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111183073
1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857533
1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377544
1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111858088
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111857693
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111216231
1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111016251
1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857249
1-ethyl-3-(2-pyrazol-1-ylethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111857925
1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111858074
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111278238
1-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111856938

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111856887) is 1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCc1cc(-c2ccccc2)on1.I.
What is the InChIKey of 1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is CXMQSOFKNZMYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O2.HI/c1-2-27-22(29-14-20-12-21(32-30-20)19-6-4-3-5-7-19)28-13-17-8-10-18(11-9-17)15-31-16-23(24,25)26;/h3-12H,2,13-16H2,1H3,(H2,27,28,29);1H.
What are the key properties of 1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 574.39 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111856887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).