N-[(E)-3-methylbutan-2-ylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide

C13H15Cl3N2O2 — CID 19685147

IUPACN-[(E)-3-methylbutan-2-ylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
SMILESC/C(=N\NC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(C)C
InChIInChI=1S/C13H15Cl3N2O2/c1-7(2)8(3)17-18-13(19)6-20-12-5-10(15)9(14)4-11(12)16/h4-5,7H,6H2,1-3H3,(H,18,19)/b17-8+
InChIKeyFTDGELGXZBDJQP-CAOOACKPSA-N
MW337.63 g/mol
LogP4.17
Rot. Bonds5

About N-[(E)-3-methylbutan-2-ylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide

N-[(E)-3-methylbutan-2-ylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide (PubChem CID 19685147) has the molecular formula C13H15Cl3N2O2 and a molecular weight of 337.63 g/mol. Its IUPAC name is N-[(E)-3-methylbutan-2-ylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-3-methylbutan-2-ylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
PubChem CID19685147
Molecular FormulaC13H15Cl3N2O2
Molecular Weight337.63 g/mol
Exact Mass336.02
IUPAC NameN-[(E)-3-methylbutan-2-ylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
SMILESC/C(=N\NC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(C)C
InChIInChI=1S/C13H15Cl3N2O2/c1-7(2)8(3)17-18-13(19)6-20-12-5-10(15)9(14)4-11(12)16/h4-5,7H,6H2,1-3H3,(H,18,19)/b17-8+
InChIKeyFTDGELGXZBDJQP-CAOOACKPSA-N
XLogP4.17
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.63
LogP ≤ 54.17
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-(propan-2-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide
CID 4604451
N-[(E)-1-phenylpropan-2-ylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 19685205
N-(heptan-4-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide
CID 4050988
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 19685551
N-[1-(2-hydroxyphenyl)ethylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 4155811
N-[(E)-(3-methyl-1-phenylbutylidene)amino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 6048682
N-[(2S)-2-hydroxypropyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 83030457
2-(2-methoxyphenoxy)-N-(3-methylbutan-2-ylideneamino)acetamide
CID 4560808
N-[(E)-1-(4-chlorophenyl)propylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 6018865
N-[1-(3-bromophenyl)ethylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 3694594
N-(1-naphthalen-2-ylethylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide
CID 4583055
(2R)-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid
CID 54991090

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-methylbutan-2-ylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide?
The IUPAC name of N-[(E)-3-methylbutan-2-ylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide (CID 19685147) is N-[(E)-3-methylbutan-2-ylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide.
What is the SMILES notation for N-[(E)-3-methylbutan-2-ylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide?
The canonical SMILES for N-[(E)-3-methylbutan-2-ylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide is C/C(=N\NC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(C)C.
What is the InChIKey of N-[(E)-3-methylbutan-2-ylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide?
The InChIKey is FTDGELGXZBDJQP-CAOOACKPSA-N. The full InChI is InChI=1S/C13H15Cl3N2O2/c1-7(2)8(3)17-18-13(19)6-20-12-5-10(15)9(14)4-11(12)16/h4-5,7H,6H2,1-3H3,(H,18,19)/b17-8+.
What are the key properties of N-[(E)-3-methylbutan-2-ylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide?
N-[(E)-3-methylbutan-2-ylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide has a molecular weight of 337.63 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-methylbutan-2-ylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide is sourced from PubChem (CID 19685147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).