N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide

C22H26N4O5 — CID 16593579

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide (PubChem CID 16593579) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
• PubChem CID: 16593579
• Molecular Formula: C22H26N4O5
• Molecular Weight: 426.47 g/mol
• Exact Mass: 426.19
• IUPAC Name: N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
• SMILES: O=C(CN1CCN(c2ccccc2[N+](=O)[O-])CC1)NCCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H26N4O5/c27-22(23-8-7-17-5-6-20-21(15-17)31-14-13-30-20)16-24-9-11-25(12-10-24)18-3-1-2-4-19(18)26(28)29/h1-6,15H,7-14,16H2,(H,23,27)
• InChIKey: UQIPMGOPOZSYGV-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 97.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.47
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide?

The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide (CID 16593579) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide.

What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide?

The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide is O=C(CN1CCN(c2ccccc2[N+](=O)[O-])CC1)NCCc1ccc2c(c1)OCCO2.

What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide?

The InChIKey is UQIPMGOPOZSYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5/c27-22(23-8-7-17-5-6-20-21(15-17)31-14-13-30-20)16-24-9-11-25(12-10-24)18-3-1-2-4-19(18)26(28)29/h1-6,15H,7-14,16H2,(H,23,27).

What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide?

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide has a molecular weight of 426.47 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 16593579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).