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

C12H12Cl2N2O4 — CID 9203178

IUPAC[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3,5-dichlorobenzoate
SMILESCNC(=O)CNC(=O)COC(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H12Cl2N2O4/c1-15-10(17)5-16-11(18)6-20-12(19)7-2-8(13)4-9(14)3-7/h2-4H,5-6H2,1H3,(H,15,17)(H,16,18)
InChIKeyCMTFUGPVKNCFBG-UHFFFAOYSA-N
MW319.14 g/mol
LogP1.01
Rot. Bonds5

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

[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3,5-dichlorobenzoate (PubChem CID 9203178) has the molecular formula C12H12Cl2N2O4 and a molecular weight of 319.14 g/mol. Its IUPAC name is [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3,5-dichlorobenzoate.

Molecular Properties

Compound Name[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3,5-dichlorobenzoate
PubChem CID9203178
Molecular FormulaC12H12Cl2N2O4
Molecular Weight319.14 g/mol
Exact Mass318.02
IUPAC Name[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3,5-dichlorobenzoate
SMILESCNC(=O)CNC(=O)COC(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H12Cl2N2O4/c1-15-10(17)5-16-11(18)6-20-12(19)7-2-8(13)4-9(14)3-7/h2-4H,5-6H2,1H3,(H,15,17)(H,16,18)
InChIKeyCMTFUGPVKNCFBG-UHFFFAOYSA-N
XLogP1.01
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.14
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3,5-dichlorobenzoate?
The IUPAC name of [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3,5-dichlorobenzoate (CID 9203178) is [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3,5-dichlorobenzoate.
What is the SMILES notation for [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3,5-dichlorobenzoate?
The canonical SMILES for [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3,5-dichlorobenzoate is CNC(=O)CNC(=O)COC(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3,5-dichlorobenzoate?
The InChIKey is CMTFUGPVKNCFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O4/c1-15-10(17)5-16-11(18)6-20-12(19)7-2-8(13)4-9(14)3-7/h2-4H,5-6H2,1H3,(H,15,17)(H,16,18).
What are the key properties of [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3,5-dichlorobenzoate?
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3,5-dichlorobenzoate has a molecular weight of 319.14 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3,5-dichlorobenzoate is sourced from PubChem (CID 9203178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).