[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate

C12H12Cl2N2O5 — CID 2106737

IUPAC[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
SMILESCOC(=O)CNC(=O)COC(=O)c1cc(Cl)cc(Cl)c1N
InChIInChI=1S/C12H12Cl2N2O5/c1-20-10(18)4-16-9(17)5-21-12(19)7-2-6(13)3-8(14)11(7)15/h2-3H,4-5,15H2,1H3,(H,16,17)
InChIKeyNJLKETVAVDGRNE-UHFFFAOYSA-N
MW335.14 g/mol
LogP1.02
Rot. Bonds5

About [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate

[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate (PubChem CID 2106737) has the molecular formula C12H12Cl2N2O5 and a molecular weight of 335.14 g/mol. Its IUPAC name is [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate.

Molecular Properties

Compound Name[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
PubChem CID2106737
Molecular FormulaC12H12Cl2N2O5
Molecular Weight335.14 g/mol
Exact Mass334.01
IUPAC Name[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
SMILESCOC(=O)CNC(=O)COC(=O)c1cc(Cl)cc(Cl)c1N
InChIInChI=1S/C12H12Cl2N2O5/c1-20-10(18)4-16-9(17)5-21-12(19)7-2-6(13)3-8(14)11(7)15/h2-3H,4-5,15H2,1H3,(H,16,17)
InChIKeyNJLKETVAVDGRNE-UHFFFAOYSA-N
XLogP1.02
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.14
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(Tert-butylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2454102
[2-(Cyclopropylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2098298
(2-Oxo-2-pyrrolidin-1-ylethyl) 2-amino-3,5-dichlorobenzoate
CID 2371630
(2-Amino-2-oxoethyl) 2-amino-3,5-dichlorobenzoate
CID 2389454
[2-[Di(propan-2-yl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2390725
[2-[2-Cyanoethyl(methyl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2399414
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-amino-3,5-dichlorobenzoate
CID 2627495
[2-Oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-amino-3,5-dichlorobenzoate
CID 3472299
[2-[(2,4-Dichlorophenyl)methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 3524175
(2-Morpholin-4-yl-2-oxoethyl) 2-amino-3,5-dichlorobenzoate
CID 2095375
[2-(Cyclopropylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2097830
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2371635

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
The IUPAC name of [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate (CID 2106737) is [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate.
What is the SMILES notation for [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
The canonical SMILES for [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate is COC(=O)CNC(=O)COC(=O)c1cc(Cl)cc(Cl)c1N.
What is the InChIKey of [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
The InChIKey is NJLKETVAVDGRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O5/c1-20-10(18)4-16-9(17)5-21-12(19)7-2-6(13)3-8(14)11(7)15/h2-3H,4-5,15H2,1H3,(H,16,17).
What are the key properties of [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate has a molecular weight of 335.14 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate is sourced from PubChem (CID 2106737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).