N-(propan-2-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide

C11H11Cl3N2O2 — CID 4604451

IUPACN-(propan-2-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide
SMILESCC(C)=NNC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H11Cl3N2O2/c1-6(2)15-16-11(17)5-18-10-4-8(13)7(12)3-9(10)14/h3-4H,5H2,1-2H3,(H,16,17)
InChIKeyLGIRLNFLNPGFCI-UHFFFAOYSA-N
MW309.58 g/mol
LogP3.54
Rot. Bonds4

About N-(propan-2-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide

N-(propan-2-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide (PubChem CID 4604451) has the molecular formula C11H11Cl3N2O2 and a molecular weight of 309.58 g/mol. Its IUPAC name is N-(propan-2-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide.

Molecular Properties

Compound NameN-(propan-2-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide
PubChem CID4604451
Molecular FormulaC11H11Cl3N2O2
Molecular Weight309.58 g/mol
Exact Mass307.99
IUPAC NameN-(propan-2-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide
SMILESCC(C)=NNC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H11Cl3N2O2/c1-6(2)15-16-11(17)5-18-10-4-8(13)7(12)3-9(10)14/h3-4H,5H2,1-2H3,(H,16,17)
InChIKeyLGIRLNFLNPGFCI-UHFFFAOYSA-N
XLogP3.54
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.58
LogP ≤ 53.54
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)-3-methylbutan-2-ylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 19685147
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)-1-phenylpropan-2-ylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 19685205
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
N-[(E)-(3-methyl-1-phenylbutylidene)amino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 6048682
N-(2-acetamidoethyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 2454817
4-chloro-N-[4-[C-methyl-N-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]carbonimidoyl]phenyl]benzamide
CID 3417059
N-[(2S)-2-hydroxypropyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 83030457

Frequently Asked Questions

What is the IUPAC name of N-(propan-2-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide?
The IUPAC name of N-(propan-2-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide (CID 4604451) is N-(propan-2-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide.
What is the SMILES notation for N-(propan-2-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide?
The canonical SMILES for N-(propan-2-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide is CC(C)=NNC(=O)COc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of N-(propan-2-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide?
The InChIKey is LGIRLNFLNPGFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl3N2O2/c1-6(2)15-16-11(17)5-18-10-4-8(13)7(12)3-9(10)14/h3-4H,5H2,1-2H3,(H,16,17).
What are the key properties of N-(propan-2-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide?
N-(propan-2-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide has a molecular weight of 309.58 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(propan-2-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide is sourced from PubChem (CID 4604451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).