1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

C19H26F2N4O3 — CID 111584234

IUPAC1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCOc1cc(CN/C(=N/C)NCc2cc(C(C)C)no2)ccc1OC(F)F
InChIInChI=1S/C19H26F2N4O3/c1-5-26-17-8-13(6-7-16(17)27-18(20)21)10-23-19(22-4)24-11-14-9-15(12(2)3)25-28-14/h6-9,12,18H,5,10-11H2,1-4H3,(H2,22,23,24)
InChIKeyQAHHZXQCEVYBNG-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.66
Rot. Bonds9

About 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111584234) has the molecular formula C19H26F2N4O3 and a molecular weight of 396.44 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID111584234
Molecular FormulaC19H26F2N4O3
Molecular Weight396.44 g/mol
Exact Mass396.20
IUPAC Name1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCOc1cc(CN/C(=N/C)NCc2cc(C(C)C)no2)ccc1OC(F)F
InChIInChI=1S/C19H26F2N4O3/c1-5-26-17-8-13(6-7-16(17)27-18(20)21)10-23-19(22-4)24-11-14-9-15(12(2)3)25-28-14/h6-9,12,18H,5,10-11H2,1-4H3,(H2,22,23,24)
InChIKeyQAHHZXQCEVYBNG-UHFFFAOYSA-N
XLogP3.66
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.66
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

1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585654
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111533836
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229940
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472223
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585520
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylguanidine
CID 111592533
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111605227
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359578
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905493
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137149
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111223736
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250598

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111584234) is 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is CCOc1cc(CN/C(=N/C)NCc2cc(C(C)C)no2)ccc1OC(F)F.
What is the InChIKey of 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is QAHHZXQCEVYBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N4O3/c1-5-26-17-8-13(6-7-16(17)27-18(20)21)10-23-19(22-4)24-11-14-9-15(12(2)3)25-28-14/h6-9,12,18H,5,10-11H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 396.44 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111584234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).