[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate

C13H14ClFN2O4 — CID 8624976

IUPAC[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
SMILESCNC(=O)CN(C)C(=O)COC(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C13H14ClFN2O4/c1-16-11(18)6-17(2)12(19)7-21-13(20)9-5-8(14)3-4-10(9)15/h3-5H,6-7H2,1-2H3,(H,16,18)
InChIKeyPVSRMQWFSCDWFR-UHFFFAOYSA-N
MW316.72 g/mol
LogP0.84
Rot. Bonds5

About [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate

[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate (PubChem CID 8624976) has the molecular formula C13H14ClFN2O4 and a molecular weight of 316.72 g/mol. Its IUPAC name is [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
PubChem CID8624976
Molecular FormulaC13H14ClFN2O4
Molecular Weight316.72 g/mol
Exact Mass316.06
IUPAC Name[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
SMILESCNC(=O)CN(C)C(=O)COC(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C13H14ClFN2O4/c1-16-11(18)6-17(2)12(19)7-21-13(20)9-5-8(14)3-4-10(9)15/h3-5H,6-7H2,1-2H3,(H,16,18)
InChIKeyPVSRMQWFSCDWFR-UHFFFAOYSA-N
XLogP0.84
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.72
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624897
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7472400
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2487559
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 8600738
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7472397
[2-(methylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate
CID 60729893
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 8847610
[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604094
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-(2-fluorophenyl)furan-2-carboxylate
CID 8665977
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
CID 9019075
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 9342217
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620443

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate?
The IUPAC name of [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate (CID 8624976) is [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate.
What is the SMILES notation for [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate?
The canonical SMILES for [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate is CNC(=O)CN(C)C(=O)COC(=O)c1cc(Cl)ccc1F.
What is the InChIKey of [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate?
The InChIKey is PVSRMQWFSCDWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O4/c1-16-11(18)6-17(2)12(19)7-21-13(20)9-5-8(14)3-4-10(9)15/h3-5H,6-7H2,1-2H3,(H,16,18).
What are the key properties of [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate?
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate has a molecular weight of 316.72 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate is sourced from PubChem (CID 8624976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).