[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-amino-4,5-dichlorobenzoate

C13H16Cl2N2O4 — CID 61322559

IUPAC[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-amino-4,5-dichlorobenzoate
SMILESCOCCNC(=O)C(C)OC(=O)c1cc(N)c(Cl)c(Cl)c1
InChIInChI=1S/C13H16Cl2N2O4/c1-7(12(18)17-3-4-20-2)21-13(19)8-5-9(14)11(15)10(16)6-8/h5-7H,3-4,16H2,1-2H3,(H,17,18)
InChIKeyRQVHRDKPARYHJL-UHFFFAOYSA-N
MW335.19 g/mol
LogP1.88
Rot. Bonds6

About [1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-amino-4,5-dichlorobenzoate

[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-amino-4,5-dichlorobenzoate (PubChem CID 61322559) has the molecular formula C13H16Cl2N2O4 and a molecular weight of 335.19 g/mol. Its IUPAC name is [1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-amino-4,5-dichlorobenzoate.

Molecular Properties

Compound Name[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-amino-4,5-dichlorobenzoate
PubChem CID61322559
Molecular FormulaC13H16Cl2N2O4
Molecular Weight335.19 g/mol
Exact Mass334.05
IUPAC Name[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-amino-4,5-dichlorobenzoate
SMILESCOCCNC(=O)C(C)OC(=O)c1cc(N)c(Cl)c(Cl)c1
InChIInChI=1S/C13H16Cl2N2O4/c1-7(12(18)17-3-4-20-2)21-13(19)8-5-9(14)11(15)10(16)6-8/h5-7H,3-4,16H2,1-2H3,(H,17,18)
InChIKeyRQVHRDKPARYHJL-UHFFFAOYSA-N
XLogP1.88
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,5-diaminobenzoate
CID 61322933
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 8569640
[2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate
CID 61486880
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-amino-3-chlorobenzoate
CID 78998309
[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-amino-2-methylbenzoate
CID 61322293
3-amino-4,5-dichloro-N-(3-methylbutyl)benzamide
CID 61092538
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998609
3-amino-4,5-dichloro-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzamide
CID 62845335
(2-methoxy-2-oxoethyl) 3-amino-4,5-dichlorobenzoate
CID 61320846
N-(2-acetamidoethyl)-3-amino-4,5-dichlorobenzamide
CID 61095227
3-amino-4,5-dichloro-N-(2-phenylpropyl)benzamide
CID 61113200
[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-amino-2-fluorobenzoate
CID 61315810

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-amino-4,5-dichlorobenzoate?
The IUPAC name of [1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-amino-4,5-dichlorobenzoate (CID 61322559) is [1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-amino-4,5-dichlorobenzoate.
What is the SMILES notation for [1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-amino-4,5-dichlorobenzoate?
The canonical SMILES for [1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-amino-4,5-dichlorobenzoate is COCCNC(=O)C(C)OC(=O)c1cc(N)c(Cl)c(Cl)c1.
What is the InChIKey of [1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-amino-4,5-dichlorobenzoate?
The InChIKey is RQVHRDKPARYHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O4/c1-7(12(18)17-3-4-20-2)21-13(19)8-5-9(14)11(15)10(16)6-8/h5-7H,3-4,16H2,1-2H3,(H,17,18).
What are the key properties of [1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-amino-4,5-dichlorobenzoate?
[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-amino-4,5-dichlorobenzoate has a molecular weight of 335.19 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-amino-4,5-dichlorobenzoate is sourced from PubChem (CID 61322559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).