[2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C18H21FN2O6 — CID 7825517

IUPAC[2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCCN(CC(=O)NCc1ccc(F)cc1)C(=O)COC(=O)C1=COCCO1
InChIInChI=1S/C18H21FN2O6/c1-2-21(10-16(22)20-9-13-3-5-14(19)6-4-13)17(23)12-27-18(24)15-11-25-7-8-26-15/h3-6,11H,2,7-10,12H2,1H3,(H,20,22)
InChIKeyQPKLDRLYEQLGDP-UHFFFAOYSA-N
MW380.37 g/mol
LogP0.72
Rot. Bonds8

About [2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 7825517) has the molecular formula C18H21FN2O6 and a molecular weight of 380.37 g/mol. Its IUPAC name is [2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID7825517
Molecular FormulaC18H21FN2O6
Molecular Weight380.37 g/mol
Exact Mass380.14
IUPAC Name[2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCCN(CC(=O)NCc1ccc(F)cc1)C(=O)COC(=O)C1=COCCO1
InChIInChI=1S/C18H21FN2O6/c1-2-21(10-16(22)20-9-13-3-5-14(19)6-4-13)17(23)12-27-18(24)15-11-25-7-8-26-15/h3-6,11H,2,7-10,12H2,1H3,(H,20,22)
InChIKeyQPKLDRLYEQLGDP-UHFFFAOYSA-N
XLogP0.72
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 7825517) is [2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is CCN(CC(=O)NCc1ccc(F)cc1)C(=O)COC(=O)C1=COCCO1.
What is the InChIKey of [2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is QPKLDRLYEQLGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O6/c1-2-21(10-16(22)20-9-13-3-5-14(19)6-4-13)17(23)12-27-18(24)15-11-25-7-8-26-15/h3-6,11H,2,7-10,12H2,1H3,(H,20,22).
What are the key properties of [2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 380.37 g/mol, XLogP of 0.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 7825517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).