2-[(E)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]oxy-N-[2-(3-methylphenoxy)ethyl]acetamide

C21H22F2N4O3 — CID 42934294

IUPAC2-[(E)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]oxy-N-[2-(3-methylphenoxy)ethyl]acetamide
SMILESC/C(=N\OCC(=O)NCCOc1cccc(C)c1)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C21H22F2N4O3/c1-14-6-5-7-16(12-14)29-11-10-24-19(28)13-30-26-15(2)20-25-17-8-3-4-9-18(17)27(20)21(22)23/h3-9,12,21H,10-11,13H2,1-2H3,(H,24,28)/b26-15+
InChIKeyFORCBGMMDRCAJF-CVKSISIWSA-N
MW416.43 g/mol
LogP3.68
Rot. Bonds9

About 2-[(E)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]oxy-N-[2-(3-methylphenoxy)ethyl]acetamide

2-[(E)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]oxy-N-[2-(3-methylphenoxy)ethyl]acetamide (PubChem CID 42934294) has the molecular formula C21H22F2N4O3 and a molecular weight of 416.43 g/mol. Its IUPAC name is 2-[(E)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]oxy-N-[2-(3-methylphenoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-[(E)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]oxy-N-[2-(3-methylphenoxy)ethyl]acetamide
PubChem CID42934294
Molecular FormulaC21H22F2N4O3
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Name2-[(E)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]oxy-N-[2-(3-methylphenoxy)ethyl]acetamide
SMILESC/C(=N\OCC(=O)NCCOc1cccc(C)c1)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C21H22F2N4O3/c1-14-6-5-7-16(12-14)29-11-10-24-19(28)13-30-26-15(2)20-25-17-8-3-4-9-18(17)27(20)21(22)23/h3-9,12,21H,10-11,13H2,1-2H3,(H,24,28)/b26-15+
InChIKeyFORCBGMMDRCAJF-CVKSISIWSA-N
XLogP3.68
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-[1-(difluoromethyl)benzimidazol-2-yl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methoxy]ethanimine
CID 55921632
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-ethylbenzimidazol-1-yl)acetate
CID 33333737
2-[(Z)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]oxy-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 30102627
2-(3-methylphenoxy)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24533364
N-[[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide
CID 17005993
N-[2-(4-methoxyphenoxy)ethyl]-2-(3-methylphenoxy)acetamide
CID 8935101
N-[3-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-phenoxyacetamide
CID 16986299
N-[5-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]acetamide
CID 16987872
N-[5-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-phenoxyacetamide
CID 16992920
2-(5,6-difluorobenzimidazol-1-yl)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 31807275
2-methyl-N-[[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]methyl]prop-2-enamide
CID 16972415
2-(2,5-dimethylphenoxy)-N-[2-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide
CID 16978686

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]oxy-N-[2-(3-methylphenoxy)ethyl]acetamide?
The IUPAC name of 2-[(E)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]oxy-N-[2-(3-methylphenoxy)ethyl]acetamide (CID 42934294) is 2-[(E)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]oxy-N-[2-(3-methylphenoxy)ethyl]acetamide.
What is the SMILES notation for 2-[(E)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]oxy-N-[2-(3-methylphenoxy)ethyl]acetamide?
The canonical SMILES for 2-[(E)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]oxy-N-[2-(3-methylphenoxy)ethyl]acetamide is C/C(=N\OCC(=O)NCCOc1cccc(C)c1)c1nc2ccccc2n1C(F)F.
What is the InChIKey of 2-[(E)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]oxy-N-[2-(3-methylphenoxy)ethyl]acetamide?
The InChIKey is FORCBGMMDRCAJF-CVKSISIWSA-N. The full InChI is InChI=1S/C21H22F2N4O3/c1-14-6-5-7-16(12-14)29-11-10-24-19(28)13-30-26-15(2)20-25-17-8-3-4-9-18(17)27(20)21(22)23/h3-9,12,21H,10-11,13H2,1-2H3,(H,24,28)/b26-15+.
What are the key properties of 2-[(E)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]oxy-N-[2-(3-methylphenoxy)ethyl]acetamide?
2-[(E)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]oxy-N-[2-(3-methylphenoxy)ethyl]acetamide has a molecular weight of 416.43 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethylideneamino]oxy-N-[2-(3-methylphenoxy)ethyl]acetamide is sourced from PubChem (CID 42934294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).