(2E)-2-[2-[[(E)-4-(4-chlorophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-N-ethyl-2-methoxyiminoacetamide

C23H24ClN3O3 — CID 166959767

IUPAC(2E)-2-[2-[[(E)-4-(4-chlorophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-N-ethyl-2-methoxyiminoacetamide
SMILESCCNC(=O)/C(=N/OC)c1cccc(C)c1CO/N=C(\C)C#Cc1ccc(Cl)cc1
InChIInChI=1S/C23H24ClN3O3/c1-5-25-23(28)22(27-29-4)20-8-6-7-16(2)21(20)15-30-26-17(3)9-10-18-11-13-19(24)14-12-18/h6-8,11-14H,5,15H2,1-4H3,(H,25,28)/b26-17+,27-22+
InChIKeyDEVBUPZAGOELQS-PSCOILDVSA-N
MW425.92 g/mol
LogP4.08
Rot. Bonds7

About (2E)-2-[2-[[(E)-4-(4-chlorophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-N-ethyl-2-methoxyiminoacetamide

(2E)-2-[2-[[(E)-4-(4-chlorophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-N-ethyl-2-methoxyiminoacetamide (PubChem CID 166959767) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is (2E)-2-[2-[[(E)-4-(4-chlorophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-N-ethyl-2-methoxyiminoacetamide.

Molecular Properties

Compound Name(2E)-2-[2-[[(E)-4-(4-chlorophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-N-ethyl-2-methoxyiminoacetamide
PubChem CID166959767
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Name(2E)-2-[2-[[(E)-4-(4-chlorophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-N-ethyl-2-methoxyiminoacetamide
SMILESCCNC(=O)/C(=N/OC)c1cccc(C)c1CO/N=C(\C)C#Cc1ccc(Cl)cc1
InChIInChI=1S/C23H24ClN3O3/c1-5-25-23(28)22(27-29-4)20-8-6-7-16(2)21(20)15-30-26-17(3)9-10-18-11-13-19(24)14-12-18/h6-8,11-14H,5,15H2,1-4H3,(H,25,28)/b26-17+,27-22+
InChIKeyDEVBUPZAGOELQS-PSCOILDVSA-N
XLogP4.08
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.08
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-4-(4-methylphenyl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]acetate
CID 162385189
(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
methyl 2-fluoro-5-[(3E)-3-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]-6-methylphenyl]methoxyimino]but-1-ynyl]benzoate
CID 162385274
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-4-[4-(trifluoromethoxy)phenyl]but-3-yn-2-ylideneamino]oxymethyl]phenyl]acetate
CID 162385187
(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
(2Z)-2-[2-[[(Z)-3-formyliminobutan-2-ylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 54286590
(2E)-2-[2-[[(E)-1-[4-chloro-2-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide;ethane
CID 157023816
(2E)-2-[2-[(2,6-dimethylphenoxy)methyl]phenyl]-N-ethyl-2-methoxyiminoacetamide
CID 18983978
methyl (2E)-2-[2-[[(E)-1-(2-fluoro-6-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024116
propan-2-yl (2E)-2-[2-[[(E)-4-[2-[difluoro(phosphanyl)methoxy]phenyl]but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 170237893

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[[(E)-4-(4-chlorophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-N-ethyl-2-methoxyiminoacetamide?
The IUPAC name of (2E)-2-[2-[[(E)-4-(4-chlorophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-N-ethyl-2-methoxyiminoacetamide (CID 166959767) is (2E)-2-[2-[[(E)-4-(4-chlorophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-N-ethyl-2-methoxyiminoacetamide.
What is the SMILES notation for (2E)-2-[2-[[(E)-4-(4-chlorophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-N-ethyl-2-methoxyiminoacetamide?
The canonical SMILES for (2E)-2-[2-[[(E)-4-(4-chlorophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-N-ethyl-2-methoxyiminoacetamide is CCNC(=O)/C(=N/OC)c1cccc(C)c1CO/N=C(\C)C#Cc1ccc(Cl)cc1.
What is the InChIKey of (2E)-2-[2-[[(E)-4-(4-chlorophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-N-ethyl-2-methoxyiminoacetamide?
The InChIKey is DEVBUPZAGOELQS-PSCOILDVSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c1-5-25-23(28)22(27-29-4)20-8-6-7-16(2)21(20)15-30-26-17(3)9-10-18-11-13-19(24)14-12-18/h6-8,11-14H,5,15H2,1-4H3,(H,25,28)/b26-17+,27-22+.
What are the key properties of (2E)-2-[2-[[(E)-4-(4-chlorophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-N-ethyl-2-methoxyiminoacetamide?
(2E)-2-[2-[[(E)-4-(4-chlorophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-N-ethyl-2-methoxyiminoacetamide has a molecular weight of 425.92 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-[[(E)-4-(4-chlorophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-N-ethyl-2-methoxyiminoacetamide is sourced from PubChem (CID 166959767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).