(2E)-2-[2-[[(2,2-difluoro-1-phenylethyl)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide

C20H23F2N3O3 — CID 166823610

IUPAC(2E)-2-[2-[[(2,2-difluoro-1-phenylethyl)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)/C(=N/OC)c1cccc(C)c1CONC(c1ccccc1)C(F)F
InChIInChI=1S/C20H23F2N3O3/c1-13-8-7-11-15(18(24-27-3)20(26)23-2)16(13)12-28-25-17(19(21)22)14-9-5-4-6-10-14/h4-11,17,19,25H,12H2,1-3H3,(H,23,26)/b24-18+
InChIKeyYVSCFMQILHWLBR-HKOYGPOVSA-N
MW391.42 g/mol
LogP3.12
Rot. Bonds9

About (2E)-2-[2-[[(2,2-difluoro-1-phenylethyl)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide

(2E)-2-[2-[[(2,2-difluoro-1-phenylethyl)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide (PubChem CID 166823610) has the molecular formula C20H23F2N3O3 and a molecular weight of 391.42 g/mol. Its IUPAC name is (2E)-2-[2-[[(2,2-difluoro-1-phenylethyl)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide.

Molecular Properties

Compound Name(2E)-2-[2-[[(2,2-difluoro-1-phenylethyl)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
PubChem CID166823610
Molecular FormulaC20H23F2N3O3
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Name(2E)-2-[2-[[(2,2-difluoro-1-phenylethyl)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)/C(=N/OC)c1cccc(C)c1CONC(c1ccccc1)C(F)F
InChIInChI=1S/C20H23F2N3O3/c1-13-8-7-11-15(18(24-27-3)20(26)23-2)16(13)12-28-25-17(19(21)22)14-9-5-4-6-10-14/h4-11,17,19,25H,12H2,1-3H3,(H,23,26)/b24-18+
InChIKeyYVSCFMQILHWLBR-HKOYGPOVSA-N
XLogP3.12
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[2-[[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 162729222
(2E)-2-[2-[[(Z)-[1-(4-chlorophenyl)-2,2-difluoroethylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 157024349
(2Z)-2-[2-[[(Z)-3-formyliminobutan-2-ylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 54286590
(2E)-2-methoxyimino-N-methyl-2-[3-methyl-2-[[(E)-1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]acetamide
CID 157024252
(2E)-2-methoxyimino-N-methyl-2-[3-methyl-2-[[(E)-1-[2-[(2-methylpropan-2-yl)oxy]phenyl]ethylideneamino]oxymethyl]phenyl]acetamide
CID 157024147
(2E)-2-[2-[[(Z)-[1-(3,4-difluorophenyl)-2-methoxyethylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 172562935
(2E)-2-methoxyimino-N-methyl-2-[3-methyl-2-[[(E)-(3-methylphenyl)methylideneamino]oxymethyl]phenyl]acetamide
CID 162441232
(2E)-2-[2-[[(E)-1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 157024258
(2E)-2-methoxyimino-N-methyl-2-[3-methyl-2-[[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]phenyl]acetamide
CID 170278670
(2E)-2-[2-[[(E)-4-(2-chlorophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 162385319
(2E)-2-[2-[[(E)-4-(3-hydroxyphenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 166885244
(2Z)-2-methoxyimino-N-methyl-2-[2-[(2-methylphenoxy)methyl]phenyl]acetamide
CID 15335383

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[[(2,2-difluoro-1-phenylethyl)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide?
The IUPAC name of (2E)-2-[2-[[(2,2-difluoro-1-phenylethyl)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide (CID 166823610) is (2E)-2-[2-[[(2,2-difluoro-1-phenylethyl)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide.
What is the SMILES notation for (2E)-2-[2-[[(2,2-difluoro-1-phenylethyl)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide?
The canonical SMILES for (2E)-2-[2-[[(2,2-difluoro-1-phenylethyl)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide is CNC(=O)/C(=N/OC)c1cccc(C)c1CONC(c1ccccc1)C(F)F.
What is the InChIKey of (2E)-2-[2-[[(2,2-difluoro-1-phenylethyl)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide?
The InChIKey is YVSCFMQILHWLBR-HKOYGPOVSA-N. The full InChI is InChI=1S/C20H23F2N3O3/c1-13-8-7-11-15(18(24-27-3)20(26)23-2)16(13)12-28-25-17(19(21)22)14-9-5-4-6-10-14/h4-11,17,19,25H,12H2,1-3H3,(H,23,26)/b24-18+.
What are the key properties of (2E)-2-[2-[[(2,2-difluoro-1-phenylethyl)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide?
(2E)-2-[2-[[(2,2-difluoro-1-phenylethyl)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide has a molecular weight of 391.42 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-[[(2,2-difluoro-1-phenylethyl)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide is sourced from PubChem (CID 166823610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).