2,2,2-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

C12H14Cl3NO3 — CID 885653

IUPAC2,2,2-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)C(Cl)(Cl)Cl)cc1OC
InChIInChI=1S/C12H14Cl3NO3/c1-18-9-4-3-8(7-10(9)19-2)5-6-16-11(17)12(13,14)15/h3-4,7H,5-6H2,1-2H3,(H,16,17)
InChIKeyKNWACDYQQXCWSC-UHFFFAOYSA-N
MW326.61 g/mol
LogP2.73
Rot. Bonds5

About 2,2,2-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

2,2,2-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 885653) has the molecular formula C12H14Cl3NO3 and a molecular weight of 326.61 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID885653
Molecular FormulaC12H14Cl3NO3
Molecular Weight326.61 g/mol
Exact Mass325.00
IUPAC Name2,2,2-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)C(Cl)(Cl)Cl)cc1OC
InChIInChI=1S/C12H14Cl3NO3/c1-18-9-4-3-8(7-10(9)19-2)5-6-16-11(17)12(13,14)15/h3-4,7H,5-6H2,1-2H3,(H,16,17)
InChIKeyKNWACDYQQXCWSC-UHFFFAOYSA-N
XLogP2.73
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.61
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,3,3-tetrafluoropropanamide
CID 103731934
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide
CID 163923195
2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid
CID 10467430
2-(4-chlorophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpropanamide
CID 1107035
1-[2-(4-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891453
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
N-[2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111214702
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 51290944
N'-(2-acetamidoethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 108506297
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
CID 28942362
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2-methoxyethyl)oxamide
CID 2250640

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 885653) is 2,2,2-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)C(Cl)(Cl)Cl)cc1OC.
What is the InChIKey of 2,2,2-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is KNWACDYQQXCWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl3NO3/c1-18-9-4-3-8(7-10(9)19-2)5-6-16-11(17)12(13,14)15/h3-4,7H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 2,2,2-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
2,2,2-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 326.61 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 885653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).