[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C26H24N2O6 — CID 41153718

IUPAC[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESC[C@@H](NC(=O)c1ccccc1NC(=O)COC(=O)c1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C26H24N2O6/c1-17(18-7-3-2-4-8-18)27-25(30)20-9-5-6-10-21(20)28-24(29)16-34-26(31)19-11-12-22-23(15-19)33-14-13-32-22/h2-12,15,17H,13-14,16H2,1H3,(H,27,30)(H,28,29)/t17-/m1/s1
InChIKeyJMWDXXOSMKWBPS-QGZVFWFLSA-N
MW460.49 g/mol
LogP3.74
Rot. Bonds7

About [2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 41153718) has the molecular formula C26H24N2O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is [2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID41153718
Molecular FormulaC26H24N2O6
Molecular Weight460.49 g/mol
Exact Mass460.16
IUPAC Name[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESC[C@@H](NC(=O)c1ccccc1NC(=O)COC(=O)c1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C26H24N2O6/c1-17(18-7-3-2-4-8-18)27-25(30)20-9-5-6-10-21(20)28-24(29)16-34-26(31)19-11-12-22-23(15-19)33-14-13-32-22/h2-12,15,17H,13-14,16H2,1H3,(H,27,30)(H,28,29)/t17-/m1/s1
InChIKeyJMWDXXOSMKWBPS-QGZVFWFLSA-N
XLogP3.74
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate with MolForge

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Related Compounds

[2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] 4-hydroxybenzoate
CID 7866708
[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7395568
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580291
[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] furan-3-carboxylate
CID 46648579
[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 1H-indazole-6-carboxylate
CID 55528323
[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8792122
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7534852
[2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 98415962
[2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,5-dimethylfuran-3-carboxylate
CID 8860848
[2-(2-acetylanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 35792986
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7519038
[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 2,6-dimethoxybenzoate
CID 42971973

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 41153718) is [2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is C[C@@H](NC(=O)c1ccccc1NC(=O)COC(=O)c1ccc2c(c1)OCCO2)c1ccccc1.
What is the InChIKey of [2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is JMWDXXOSMKWBPS-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H24N2O6/c1-17(18-7-3-2-4-8-18)27-25(30)20-9-5-6-10-21(20)28-24(29)16-34-26(31)19-11-12-22-23(15-19)33-14-13-32-22/h2-12,15,17H,13-14,16H2,1H3,(H,27,30)(H,28,29)/t17-/m1/s1.
What are the key properties of [2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 460.49 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 41153718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).