N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide

C24H31N3O4+2 — CID 9127292

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9127292) has the molecular formula C24H31N3O4+2 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
• PubChem CID: 9127292
• Molecular Formula: C24H31N3O4+2
• Molecular Weight: 425.53 g/mol
• Exact Mass: 425.23
• IUPAC Name: N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
• SMILES: O=C(C[NH+]1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)NC[C@@H]1COc2ccccc2O1
• InChI: InChI=1S/C24H29N3O4/c28-24(25-14-20-17-30-22-3-1-2-4-23(22)31-20)16-27-10-8-26(9-11-27)15-18-5-6-21-19(13-18)7-12-29-21/h1-6,13,20H,7-12,14-17H2,(H,25,28)/p+2/t20-/m1/s1
• InChIKey: JJQYHEYDKDAQRL-HXUWFJFHSA-P
• XLogP: -1.14
• TPSA: 65.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.53
LogP ≤ 5	-1.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide?

The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide (CID 9127292) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide.

What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide?

The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide is O=C(C[NH+]1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)NC[C@@H]1COc2ccccc2O1.

What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide?

The InChIKey is JJQYHEYDKDAQRL-HXUWFJFHSA-P. The full InChI is InChI=1S/C24H29N3O4/c28-24(25-14-20-17-30-22-3-1-2-4-23(22)31-20)16-27-10-8-26(9-11-27)15-18-5-6-21-19(13-18)7-12-29-21/h1-6,13,20H,7-12,14-17H2,(H,25,28)/p+2/t20-/m1/s1.

What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide?

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 425.53 g/mol, XLogP of -1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9127292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).