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

C19H26F3IN4O2 — CID 111584685

IUPAC1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(F)(F)F)c1)NCc1cc(C(C)C)no1.I
InChIInChI=1S/C19H25F3N4O2.HI/c1-4-23-18(25-11-16-9-17(13(2)3)26-28-16)24-10-14-6-5-7-15(8-14)27-12-19(20,21)22;/h5-9,13H,4,10-12H2,1-3H3,(H2,23,24,25);1H
InChIKeyQQSHBPPFPUCQFI-UHFFFAOYSA-N
MW526.34 g/mol
LogP4.61
Rot. Bonds8

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

1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111584685) has the molecular formula C19H26F3IN4O2 and a molecular weight of 526.34 g/mol. Its IUPAC name is 1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111584685
Molecular FormulaC19H26F3IN4O2
Molecular Weight526.34 g/mol
Exact Mass526.11
IUPAC Name1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(F)(F)F)c1)NCc1cc(C(C)C)no1.I
InChIInChI=1S/C19H25F3N4O2.HI/c1-4-23-18(25-11-16-9-17(13(2)3)26-28-16)24-10-14-6-5-7-15(8-14)27-12-19(20,21)22;/h5-9,13H,4,10-12H2,1-3H3,(H2,23,24,25);1H
InChIKeyQQSHBPPFPUCQFI-UHFFFAOYSA-N
XLogP4.61
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.34
LogP ≤ 54.61
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

2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586469
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586644
1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111587121
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586145
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675708
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584172
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111523174
1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111676380
1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585390
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585176
3-[[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111584246
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584417

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111584685) is 1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OCC(F)(F)F)c1)NCc1cc(C(C)C)no1.I.
What is the InChIKey of 1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is QQSHBPPFPUCQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4O2.HI/c1-4-23-18(25-11-16-9-17(13(2)3)26-28-16)24-10-14-6-5-7-15(8-14)27-12-19(20,21)22;/h5-9,13H,4,10-12H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 526.34 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111584685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).