2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide

C23H27N3O5 — CID 9368281

About 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide

2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide (PubChem CID 9368281) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
• PubChem CID: 9368281
• Molecular Formula: C23H27N3O5
• Molecular Weight: 425.49 g/mol
• Exact Mass: 425.20
• IUPAC Name: 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
• SMILES: COc1ccc(C)cc1NC(=O)CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1
• InChI: InChI=1S/C23H27N3O5/c1-16-7-8-18(29-2)17(13-16)24-22(27)14-25-9-11-26(12-10-25)23(28)21-15-30-19-5-3-4-6-20(19)31-21/h3-8,13,21H,9-12,14-15H2,1-2H3,(H,24,27)/t21-/m1/s1
• InChIKey: FOFCUONQIMZOHP-OAQYLSRUSA-N
• XLogP: 1.93
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.49
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide?

The IUPAC name of 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide (CID 9368281) is 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide?

The canonical SMILES for 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide is COc1ccc(C)cc1NC(=O)CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1.

What is the InChIKey of 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide?

The InChIKey is FOFCUONQIMZOHP-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-16-7-8-18(29-2)17(13-16)24-22(27)14-25-9-11-26(12-10-25)23(28)21-15-30-19-5-3-4-6-20(19)31-21/h3-8,13,21H,9-12,14-15H2,1-2H3,(H,24,27)/t21-/m1/s1.

What are the key properties of 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide?

2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide has a molecular weight of 425.49 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide is sourced from PubChem (CID 9368281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).