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

C19H26F2N4O2 — CID 111586469

IUPAC2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OCC(F)F)c1)NCc1cc(C(C)C)no1
InChIInChI=1S/C19H26F2N4O2/c1-4-22-19(24-11-16-9-17(13(2)3)25-27-16)23-10-14-6-5-7-15(8-14)26-12-18(20)21/h5-9,13,18H,4,10-12H2,1-3H3,(H2,22,23,24)
InChIKeyMUBXUEIXNCWACL-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.70
Rot. Bonds9

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

2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111586469) has the molecular formula C19H26F2N4O2 and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID111586469
Molecular FormulaC19H26F2N4O2
Molecular Weight380.44 g/mol
Exact Mass380.20
IUPAC Name2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OCC(F)F)c1)NCc1cc(C(C)C)no1
InChIInChI=1S/C19H26F2N4O2/c1-4-22-19(24-11-16-9-17(13(2)3)25-27-16)23-10-14-6-5-7-15(8-14)26-12-18(20)21/h5-9,13,18H,4,10-12H2,1-3H3,(H2,22,23,24)
InChIKeyMUBXUEIXNCWACL-UHFFFAOYSA-N
XLogP3.70
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.70
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'}

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Related Compounds

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
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586644
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
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111251362
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-propylguanidine
CID 111228181
1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585390
3-[[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111584246
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109431976
1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111587423
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111849869

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111586469) is 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is CCN/C(=N\Cc1cccc(OCC(F)F)c1)NCc1cc(C(C)C)no1.
What is the InChIKey of 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is MUBXUEIXNCWACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N4O2/c1-4-22-19(24-11-16-9-17(13(2)3)25-27-16)23-10-14-6-5-7-15(8-14)26-12-18(20)21/h5-9,13,18H,4,10-12H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 380.44 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111586469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).