[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,6-dichlorobenzoate

C19H19Cl2NO4 — CID 9203133

IUPAC[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,6-dichlorobenzoate
SMILESCc1ccc(OCCNC(=O)COC(=O)c2c(Cl)cccc2Cl)c(C)c1
InChIInChI=1S/C19H19Cl2NO4/c1-12-6-7-16(13(2)10-12)25-9-8-22-17(23)11-26-19(24)18-14(20)4-3-5-15(18)21/h3-7,10H,8-9,11H2,1-2H3,(H,22,23)
InChIKeyHKAKLZUYJXWHHG-UHFFFAOYSA-N
MW396.27 g/mol
LogP3.96
Rot. Bonds7

About [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,6-dichlorobenzoate

[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,6-dichlorobenzoate (PubChem CID 9203133) has the molecular formula C19H19Cl2NO4 and a molecular weight of 396.27 g/mol. Its IUPAC name is [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,6-dichlorobenzoate.

Molecular Properties

Compound Name[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,6-dichlorobenzoate
PubChem CID9203133
Molecular FormulaC19H19Cl2NO4
Molecular Weight396.27 g/mol
Exact Mass395.07
IUPAC Name[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,6-dichlorobenzoate
SMILESCc1ccc(OCCNC(=O)COC(=O)c2c(Cl)cccc2Cl)c(C)c1
InChIInChI=1S/C19H19Cl2NO4/c1-12-6-7-16(13(2)10-12)25-9-8-22-17(23)11-26-19(24)18-14(20)4-3-5-15(18)21/h3-7,10H,8-9,11H2,1-2H3,(H,22,23)
InChIKeyHKAKLZUYJXWHHG-UHFFFAOYSA-N
XLogP3.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9079295
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 9009190
2-(4-chlorophenoxy)-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide
CID 9194409
[2-(2,4-dimethylanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 7723823
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-cyanobenzoate
CID 9201972
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,4-difluorobenzoate
CID 9200279
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 8807895
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate
CID 9008510
N-[2-(2,4-dimethylphenoxy)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 18198635
N-[2-(2,4-dimethylphenoxy)ethyl]-2-(2-fluorophenoxy)acetamide
CID 9011621
[2-(3-methoxypropylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate
CID 63662025
N-[3-(2,4-dimethylphenoxy)propyl]propanamide
CID 20669618

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,6-dichlorobenzoate?
The IUPAC name of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,6-dichlorobenzoate (CID 9203133) is [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,6-dichlorobenzoate.
What is the SMILES notation for [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,6-dichlorobenzoate?
The canonical SMILES for [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,6-dichlorobenzoate is Cc1ccc(OCCNC(=O)COC(=O)c2c(Cl)cccc2Cl)c(C)c1.
What is the InChIKey of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,6-dichlorobenzoate?
The InChIKey is HKAKLZUYJXWHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO4/c1-12-6-7-16(13(2)10-12)25-9-8-22-17(23)11-26-19(24)18-14(20)4-3-5-15(18)21/h3-7,10H,8-9,11H2,1-2H3,(H,22,23).
What are the key properties of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,6-dichlorobenzoate?
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,6-dichlorobenzoate has a molecular weight of 396.27 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,6-dichlorobenzoate is sourced from PubChem (CID 9203133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).