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

C13H16Cl2N2O3 — CID 2425291

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
SMILESCC(C)CNC(=O)COC(=O)c1cc(Cl)cc(Cl)c1N
InChIInChI=1S/C13H16Cl2N2O3/c1-7(2)5-17-11(18)6-20-13(19)9-3-8(14)4-10(15)12(9)16/h3-4,7H,5-6,16H2,1-2H3,(H,17,18)
InChIKeyYCSRDXKPMIYHMI-UHFFFAOYSA-N
MW319.19 g/mol
LogP2.50
Rot. Bonds5

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

[2-(2-methylpropylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate (PubChem CID 2425291) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
PubChem CID2425291
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
SMILESCC(C)CNC(=O)COC(=O)c1cc(Cl)cc(Cl)c1N
InChIInChI=1S/C13H16Cl2N2O3/c1-7(2)5-17-11(18)6-20-13(19)9-3-8(14)4-10(15)12(9)16/h3-4,7H,5-6,16H2,1-2H3,(H,17,18)
InChIKeyYCSRDXKPMIYHMI-UHFFFAOYSA-N
XLogP2.50
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[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-[Cyclohexyl(methyl)amino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 2371624
[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 2371659

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate (CID 2425291) is [2-(2-methylpropylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate is CC(C)CNC(=O)COC(=O)c1cc(Cl)cc(Cl)c1N.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
The InChIKey is YCSRDXKPMIYHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c1-7(2)5-17-11(18)6-20-13(19)9-3-8(14)4-10(15)12(9)16/h3-4,7H,5-6,16H2,1-2H3,(H,17,18).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
[2-(2-methylpropylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate has a molecular weight of 319.19 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate is sourced from PubChem (CID 2425291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).