(2E)-2-[2-[[(E)-[(3Z,5E)-3-amino-7-methyl-5-(trifluoromethyl)octa-3,5-dien-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide

C22H29F3N4O3 — CID 162729370

IUPAC(2E)-2-[2-[[(E)-[(3Z,5E)-3-amino-7-methyl-5-(trifluoromethyl)octa-3,5-dien-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)/C(=N/OC)c1cccc(C)c1CO/N=C(C)/C(N)=C/C(=C\C(C)C)C(F)(F)F
InChIInChI=1S/C22H29F3N4O3/c1-13(2)10-16(22(23,24)25)11-19(26)15(4)28-32-12-18-14(3)8-7-9-17(18)20(29-31-6)21(30)27-5/h7-11,13H,12,26H2,1-6H3,(H,27,30)/b16-10+,19-11-,28-15+,29-20+
InChIKeyNUXQUTZKXHNWSL-GQAHETSSSA-N
MW454.49 g/mol
LogP3.97
Rot. Bonds9

About (2E)-2-[2-[[(E)-[(3Z,5E)-3-amino-7-methyl-5-(trifluoromethyl)octa-3,5-dien-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide

(2E)-2-[2-[[(E)-[(3Z,5E)-3-amino-7-methyl-5-(trifluoromethyl)octa-3,5-dien-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide (PubChem CID 162729370) has the molecular formula C22H29F3N4O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is (2E)-2-[2-[[(E)-[(3Z,5E)-3-amino-7-methyl-5-(trifluoromethyl)octa-3,5-dien-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide.

Molecular Properties

Compound Name(2E)-2-[2-[[(E)-[(3Z,5E)-3-amino-7-methyl-5-(trifluoromethyl)octa-3,5-dien-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
PubChem CID162729370
Molecular FormulaC22H29F3N4O3
Molecular Weight454.49 g/mol
Exact Mass454.22
IUPAC Name(2E)-2-[2-[[(E)-[(3Z,5E)-3-amino-7-methyl-5-(trifluoromethyl)octa-3,5-dien-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)/C(=N/OC)c1cccc(C)c1CO/N=C(C)/C(N)=C/C(=C\C(C)C)C(F)(F)F
InChIInChI=1S/C22H29F3N4O3/c1-13(2)10-16(22(23,24)25)11-19(26)15(4)28-32-12-18-14(3)8-7-9-17(18)20(29-31-6)21(30)27-5/h7-11,13H,12,26H2,1-6H3,(H,27,30)/b16-10+,19-11-,28-15+,29-20+
InChIKeyNUXQUTZKXHNWSL-GQAHETSSSA-N
XLogP3.97
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2E)-2-[2-[[(E)-[(3Z,5E)-3-amino-7-methyl-5-(trifluoromethyl)octa-3,5-dien-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide with MolForge

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Related Compounds

(2E)-2-[2-[[(E)-[3-amino-5-oxo-5-[3-(trifluoromethyl)phenyl]pent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 162729293
(2Z)-2-[2-[[(Z)-3-formyliminobutan-2-ylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 54286590
methyl (2E)-2-[2-[[(E)-[(Z)-3-amino-5-oxo-5-phenylpent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 162729367
methyl (2E)-2-[2-[[(E)-[3-amino-5-(4-fluorophenyl)-5-oxopent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 162729233
(2E)-2-methoxyimino-N-methyl-2-[3-methyl-2-[[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]phenyl]acetamide
CID 170278670
(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-[[(E)-1-[4-fluoro-2-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 157024148
(2E)-2-[2-[[(E)-1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 157024258
(2E)-2-[2-[[(Z)-[1-(4-chlorophenyl)-2,2-difluoroethylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 157024349
(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)-1-[4-chloro-2-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide;ethane
CID 157023816

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[[(E)-[(3Z,5E)-3-amino-7-methyl-5-(trifluoromethyl)octa-3,5-dien-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide?
The IUPAC name of (2E)-2-[2-[[(E)-[(3Z,5E)-3-amino-7-methyl-5-(trifluoromethyl)octa-3,5-dien-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide (CID 162729370) is (2E)-2-[2-[[(E)-[(3Z,5E)-3-amino-7-methyl-5-(trifluoromethyl)octa-3,5-dien-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide.
What is the SMILES notation for (2E)-2-[2-[[(E)-[(3Z,5E)-3-amino-7-methyl-5-(trifluoromethyl)octa-3,5-dien-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide?
The canonical SMILES for (2E)-2-[2-[[(E)-[(3Z,5E)-3-amino-7-methyl-5-(trifluoromethyl)octa-3,5-dien-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide is CNC(=O)/C(=N/OC)c1cccc(C)c1CO/N=C(C)/C(N)=C/C(=C\C(C)C)C(F)(F)F.
What is the InChIKey of (2E)-2-[2-[[(E)-[(3Z,5E)-3-amino-7-methyl-5-(trifluoromethyl)octa-3,5-dien-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide?
The InChIKey is NUXQUTZKXHNWSL-GQAHETSSSA-N. The full InChI is InChI=1S/C22H29F3N4O3/c1-13(2)10-16(22(23,24)25)11-19(26)15(4)28-32-12-18-14(3)8-7-9-17(18)20(29-31-6)21(30)27-5/h7-11,13H,12,26H2,1-6H3,(H,27,30)/b16-10+,19-11-,28-15+,29-20+.
What are the key properties of (2E)-2-[2-[[(E)-[(3Z,5E)-3-amino-7-methyl-5-(trifluoromethyl)octa-3,5-dien-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide?
(2E)-2-[2-[[(E)-[(3Z,5E)-3-amino-7-methyl-5-(trifluoromethyl)octa-3,5-dien-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide has a molecular weight of 454.49 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-[[(E)-[(3Z,5E)-3-amino-7-methyl-5-(trifluoromethyl)octa-3,5-dien-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide is sourced from PubChem (CID 162729370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).