N-[3-(4-bromoanilino)-3-oxopropyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide

C21H21BrN2O5 — CID 55978571

About N-[3-(4-bromoanilino)-3-oxopropyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide

N-[3-(4-bromoanilino)-3-oxopropyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide (PubChem CID 55978571) has the molecular formula C21H21BrN2O5 and a molecular weight of 461.31 g/mol. Its IUPAC name is N-[3-(4-bromoanilino)-3-oxopropyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide.

Molecular Properties

• Compound Name: N-[3-(4-bromoanilino)-3-oxopropyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
• PubChem CID: 55978571
• Molecular Formula: C21H21BrN2O5
• Molecular Weight: 461.31 g/mol
• Exact Mass: 460.06
• IUPAC Name: N-[3-(4-bromoanilino)-3-oxopropyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
• SMILES: O=C(CCC(=O)c1ccc2c(c1)OCCO2)NCCC(=O)Nc1ccc(Br)cc1
• InChI: InChI=1S/C21H21BrN2O5/c22-15-2-4-16(5-3-15)24-21(27)9-10-23-20(26)8-6-17(25)14-1-7-18-19(13-14)29-12-11-28-18/h1-5,7,13H,6,8-12H2,(H,23,26)(H,24,27)
• InChIKey: DQGBIVWTVDTGCT-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.31
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromoanilino)-3-oxopropyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide?

The IUPAC name of N-[3-(4-bromoanilino)-3-oxopropyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide (CID 55978571) is N-[3-(4-bromoanilino)-3-oxopropyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide.

What is the SMILES notation for N-[3-(4-bromoanilino)-3-oxopropyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide?

The canonical SMILES for N-[3-(4-bromoanilino)-3-oxopropyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide is O=C(CCC(=O)c1ccc2c(c1)OCCO2)NCCC(=O)Nc1ccc(Br)cc1.

What is the InChIKey of N-[3-(4-bromoanilino)-3-oxopropyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide?

The InChIKey is DQGBIVWTVDTGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O5/c22-15-2-4-16(5-3-15)24-21(27)9-10-23-20(26)8-6-17(25)14-1-7-18-19(13-14)29-12-11-28-18/h1-5,7,13H,6,8-12H2,(H,23,26)(H,24,27).

What are the key properties of N-[3-(4-bromoanilino)-3-oxopropyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide?

N-[3-(4-bromoanilino)-3-oxopropyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide has a molecular weight of 461.31 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-bromoanilino)-3-oxopropyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide is sourced from PubChem (CID 55978571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).