2,2,2-trichloro-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide

C12H14Cl3NO4 — CID 67538566

IUPAC2,2,2-trichloro-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)C(Cl)(Cl)Cl)c(OC)c1OC
InChIInChI=1S/C12H14Cl3NO4/c1-18-8-5-4-7(9(19-2)10(8)20-3)6-16-11(17)12(13,14)15/h4-5H,6H2,1-3H3,(H,16,17)
InChIKeyODTSJBAINHMEDU-UHFFFAOYSA-N
MW342.61 g/mol
LogP2.70
Rot. Bonds5

About 2,2,2-trichloro-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide

2,2,2-trichloro-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide (PubChem CID 67538566) has the molecular formula C12H14Cl3NO4 and a molecular weight of 342.61 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide
PubChem CID67538566
Molecular FormulaC12H14Cl3NO4
Molecular Weight342.61 g/mol
Exact Mass341.00
IUPAC Name2,2,2-trichloro-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)C(Cl)(Cl)Cl)c(OC)c1OC
InChIInChI=1S/C12H14Cl3NO4/c1-18-8-5-4-7(9(19-2)10(8)20-3)6-16-11(17)12(13,14)15/h4-5H,6H2,1-3H3,(H,16,17)
InChIKeyODTSJBAINHMEDU-UHFFFAOYSA-N
XLogP2.70
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.61
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,3,4-trimethoxyphenyl)methyl]acetamide
CID 18425632
4-amino-N-[(2,3,4-trimethoxyphenyl)methyl]butanamide
CID 119285338
N-[(2,3,4-trimethoxyphenyl)methyl]cyclopentanecarboxamide
CID 95945674
N-[(2-chlorophenyl)methyl]-2-(2,3,4-trimethoxyphenyl)acetamide
CID 9079447
5-chloro-N-[(2,3,4-trimethoxyphenyl)methyl]furan-2-carboxamide
CID 86925580
4-amino-N-[(2,3,4-trimethoxyphenyl)methyl]pentanamide;hydrochloride
CID 120560098
3-phenyl-N-[(2,3,4-trimethoxyphenyl)methyl]propanamide
CID 46587581
2-bromo-N-[(2,3,4-trimethoxyphenyl)methyl]benzamide
CID 46591375
2-(cyclopropylmethylamino)-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide;hydrochloride
CID 119716059
1-(4-chlorophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 86925548
2-(2-methylphenoxy)-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide
CID 94043014
(2S)-2-(4-methoxyphenoxy)-N-[(2,3,4-trimethoxyphenyl)methyl]propanamide
CID 94049685

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide (CID 67538566) is 2,2,2-trichloro-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)C(Cl)(Cl)Cl)c(OC)c1OC.
What is the InChIKey of 2,2,2-trichloro-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide?
The InChIKey is ODTSJBAINHMEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl3NO4/c1-18-8-5-4-7(9(19-2)10(8)20-3)6-16-11(17)12(13,14)15/h4-5H,6H2,1-3H3,(H,16,17).
What are the key properties of 2,2,2-trichloro-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide?
2,2,2-trichloro-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide has a molecular weight of 342.61 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 67538566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).