[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate

C20H19BrN2O6 — CID 4856503

About [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate

[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate (PubChem CID 4856503) has the molecular formula C20H19BrN2O6 and a molecular weight of 463.28 g/mol. Its IUPAC name is [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate.

Molecular Properties

• Compound Name: [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate
• PubChem CID: 4856503
• Molecular Formula: C20H19BrN2O6
• Molecular Weight: 463.28 g/mol
• Exact Mass: 462.04
• IUPAC Name: [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate
• SMILES: CC(OC(=O)CNC(=O)c1ccc(Br)cc1)C(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H19BrN2O6/c1-12(19(25)23-15-6-7-16-17(10-15)28-9-8-27-16)29-18(24)11-22-20(26)13-2-4-14(21)5-3-13/h2-7,10,12H,8-9,11H2,1H3,(H,22,26)(H,23,25)
• InChIKey: ABUCVGAEVIOCBW-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.28
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate?

The IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate (CID 4856503) is [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate.

What is the SMILES notation for [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate?

The canonical SMILES for [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate is CC(OC(=O)CNC(=O)c1ccc(Br)cc1)C(=O)Nc1ccc2c(c1)OCCO2.

What is the InChIKey of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate?

The InChIKey is ABUCVGAEVIOCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O6/c1-12(19(25)23-15-6-7-16-17(10-15)28-9-8-27-16)29-18(24)11-22-20(26)13-2-4-14(21)5-3-13/h2-7,10,12H,8-9,11H2,1H3,(H,22,26)(H,23,25).

What are the key properties of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate?

[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate has a molecular weight of 463.28 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate is sourced from PubChem (CID 4856503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).