N-[(E)-(3-methyl-1-phenylbutylidene)amino]-2-(2,4,5-trichlorophenoxy)acetamide

C19H19Cl3N2O2 — CID 6048682

IUPACN-[(E)-(3-methyl-1-phenylbutylidene)amino]-2-(2,4,5-trichlorophenoxy)acetamide
SMILESCC(C)C/C(=N\NC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C19H19Cl3N2O2/c1-12(2)8-17(13-6-4-3-5-7-13)23-24-19(25)11-26-18-10-15(21)14(20)9-16(18)22/h3-7,9-10,12H,8,11H2,1-2H3,(H,24,25)/b23-17+
InChIKeyCABATXRISBBZFQ-HAVVHWLPSA-N
MW413.73 g/mol
LogP5.59
Rot. Bonds7

About N-[(E)-(3-methyl-1-phenylbutylidene)amino]-2-(2,4,5-trichlorophenoxy)acetamide

N-[(E)-(3-methyl-1-phenylbutylidene)amino]-2-(2,4,5-trichlorophenoxy)acetamide (PubChem CID 6048682) has the molecular formula C19H19Cl3N2O2 and a molecular weight of 413.73 g/mol. Its IUPAC name is N-[(E)-(3-methyl-1-phenylbutylidene)amino]-2-(2,4,5-trichlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-(3-methyl-1-phenylbutylidene)amino]-2-(2,4,5-trichlorophenoxy)acetamide
PubChem CID6048682
Molecular FormulaC19H19Cl3N2O2
Molecular Weight413.73 g/mol
Exact Mass412.05
IUPAC NameN-[(E)-(3-methyl-1-phenylbutylidene)amino]-2-(2,4,5-trichlorophenoxy)acetamide
SMILESCC(C)C/C(=N\NC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C19H19Cl3N2O2/c1-12(2)8-17(13-6-4-3-5-7-13)23-24-19(25)11-26-18-10-15(21)14(20)9-16(18)22/h3-7,9-10,12H,8,11H2,1-2H3,(H,24,25)/b23-17+
InChIKeyCABATXRISBBZFQ-HAVVHWLPSA-N
XLogP5.59
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.73
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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

N-[(E)-1-(4-chlorophenyl)propylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 6018865
N-[(3-methyl-1-phenylbutylidene)amino]-2-naphthalen-2-yloxyacetamide
CID 4605670
N-[(E)-3-methylbutan-2-ylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 19685147
N-[(E)-1-phenylpropan-2-ylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 19685205
N-(propan-2-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide
CID 4604451
N-[1-(2-hydroxyphenyl)ethylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 4155811
N-(1-naphthalen-2-ylethylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide
CID 4583055
N-[1-(3-bromophenyl)ethylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 3694594
N-[2-(2,4,5-trichlorophenoxy)acetyl]benzamide
CID 2571070
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 19685551
2-(4-bromo-2-chlorophenoxy)-N-[(2-methyl-1-phenylpropylidene)amino]acetamide
CID 4982201
N-(heptan-4-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide
CID 4050988

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-methyl-1-phenylbutylidene)amino]-2-(2,4,5-trichlorophenoxy)acetamide?
The IUPAC name of N-[(E)-(3-methyl-1-phenylbutylidene)amino]-2-(2,4,5-trichlorophenoxy)acetamide (CID 6048682) is N-[(E)-(3-methyl-1-phenylbutylidene)amino]-2-(2,4,5-trichlorophenoxy)acetamide.
What is the SMILES notation for N-[(E)-(3-methyl-1-phenylbutylidene)amino]-2-(2,4,5-trichlorophenoxy)acetamide?
The canonical SMILES for N-[(E)-(3-methyl-1-phenylbutylidene)amino]-2-(2,4,5-trichlorophenoxy)acetamide is CC(C)C/C(=N\NC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1ccccc1.
What is the InChIKey of N-[(E)-(3-methyl-1-phenylbutylidene)amino]-2-(2,4,5-trichlorophenoxy)acetamide?
The InChIKey is CABATXRISBBZFQ-HAVVHWLPSA-N. The full InChI is InChI=1S/C19H19Cl3N2O2/c1-12(2)8-17(13-6-4-3-5-7-13)23-24-19(25)11-26-18-10-15(21)14(20)9-16(18)22/h3-7,9-10,12H,8,11H2,1-2H3,(H,24,25)/b23-17+.
What are the key properties of N-[(E)-(3-methyl-1-phenylbutylidene)amino]-2-(2,4,5-trichlorophenoxy)acetamide?
N-[(E)-(3-methyl-1-phenylbutylidene)amino]-2-(2,4,5-trichlorophenoxy)acetamide has a molecular weight of 413.73 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-methyl-1-phenylbutylidene)amino]-2-(2,4,5-trichlorophenoxy)acetamide is sourced from PubChem (CID 6048682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).