[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C17H20N2O6 — CID 7395500

IUPAC[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCc1ccc(NC(=O)CN(C)C(=O)COC(=O)C2=COCCO2)cc1
InChIInChI=1S/C17H20N2O6/c1-12-3-5-13(6-4-12)18-15(20)9-19(2)16(21)11-25-17(22)14-10-23-7-8-24-14/h3-6,10H,7-9,11H2,1-2H3,(H,18,20)
InChIKeyDKKFKSPCLZVYEQ-UHFFFAOYSA-N
MW348.36 g/mol
LogP0.82
Rot. Bonds6

About [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 7395500) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID7395500
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCc1ccc(NC(=O)CN(C)C(=O)COC(=O)C2=COCCO2)cc1
InChIInChI=1S/C17H20N2O6/c1-12-3-5-13(6-4-12)18-15(20)9-19(2)16(21)11-25-17(22)14-10-23-7-8-24-14/h3-6,10H,7-9,11H2,1-2H3,(H,18,20)
InChIKeyDKKFKSPCLZVYEQ-UHFFFAOYSA-N
XLogP0.82
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 7395500) is [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)C2=COCCO2)cc1.
What is the InChIKey of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is DKKFKSPCLZVYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-12-3-5-13(6-4-12)18-15(20)9-19(2)16(21)11-25-17(22)14-10-23-7-8-24-14/h3-6,10H,7-9,11H2,1-2H3,(H,18,20).
What are the key properties of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 348.36 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 7395500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).