N-(2-acetamidoethyl)-2-(2,4,5-trichlorophenoxy)acetamide

C12H13Cl3N2O3 — CID 2454817

IUPACN-(2-acetamidoethyl)-2-(2,4,5-trichlorophenoxy)acetamide
SMILESCC(=O)NCCNC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H13Cl3N2O3/c1-7(18)16-2-3-17-12(19)6-20-11-5-9(14)8(13)4-10(11)15/h4-5H,2-3,6H2,1H3,(H,16,18)(H,17,19)
InChIKeyIXBUEHFJDGKPIY-UHFFFAOYSA-N
MW339.61 g/mol
LogP2.28
Rot. Bonds6

About N-(2-acetamidoethyl)-2-(2,4,5-trichlorophenoxy)acetamide

N-(2-acetamidoethyl)-2-(2,4,5-trichlorophenoxy)acetamide (PubChem CID 2454817) has the molecular formula C12H13Cl3N2O3 and a molecular weight of 339.61 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-2-(2,4,5-trichlorophenoxy)acetamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-2-(2,4,5-trichlorophenoxy)acetamide
PubChem CID2454817
Molecular FormulaC12H13Cl3N2O3
Molecular Weight339.61 g/mol
Exact Mass338.00
IUPAC NameN-(2-acetamidoethyl)-2-(2,4,5-trichlorophenoxy)acetamide
SMILESCC(=O)NCCNC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H13Cl3N2O3/c1-7(18)16-2-3-17-12(19)6-20-11-5-9(14)8(13)4-10(11)15/h4-5H,2-3,6H2,1H3,(H,16,18)(H,17,19)
InChIKeyIXBUEHFJDGKPIY-UHFFFAOYSA-N
XLogP2.28
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.61
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-acetamidoethyl)-2-(2,4-dichlorophenoxy)acetamide
CID 7942051
2-acetamidoethyl 2-(2,4,5-trichlorophenoxy)acetate
CID 8933011
N-[(E)-pent-3-enyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 115627905
N-[(2S)-2-hydroxypropyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 83030457
N-[2-(2-methoxyphenoxy)ethyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 27894835
N-(propan-2-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide
CID 4604451
N-(4-hydroxy-2,2-dimethylbutyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 103772604
(2S)-2-hydroxy-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid
CID 107833784
N-(2,3-dihydroxypropyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 66176024
N-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrate;dihydrochloride
CID 23623040
N-[(2R)-2-(ethylamino)propyl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrochloride
CID 120653226
2,5-dichloro-4-[2-oxo-2-(propylamino)ethoxy]benzenesulfonyl chloride
CID 82910233

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-2-(2,4,5-trichlorophenoxy)acetamide?
The IUPAC name of N-(2-acetamidoethyl)-2-(2,4,5-trichlorophenoxy)acetamide (CID 2454817) is N-(2-acetamidoethyl)-2-(2,4,5-trichlorophenoxy)acetamide.
What is the SMILES notation for N-(2-acetamidoethyl)-2-(2,4,5-trichlorophenoxy)acetamide?
The canonical SMILES for N-(2-acetamidoethyl)-2-(2,4,5-trichlorophenoxy)acetamide is CC(=O)NCCNC(=O)COc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of N-(2-acetamidoethyl)-2-(2,4,5-trichlorophenoxy)acetamide?
The InChIKey is IXBUEHFJDGKPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3N2O3/c1-7(18)16-2-3-17-12(19)6-20-11-5-9(14)8(13)4-10(11)15/h4-5H,2-3,6H2,1H3,(H,16,18)(H,17,19).
What are the key properties of N-(2-acetamidoethyl)-2-(2,4,5-trichlorophenoxy)acetamide?
N-(2-acetamidoethyl)-2-(2,4,5-trichlorophenoxy)acetamide has a molecular weight of 339.61 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-2-(2,4,5-trichlorophenoxy)acetamide is sourced from PubChem (CID 2454817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).