2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-phenoxyphenyl)acetamide

C27H27N3O5 — CID 25492304

About 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-phenoxyphenyl)acetamide

2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-phenoxyphenyl)acetamide (PubChem CID 25492304) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-phenoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-phenoxyphenyl)acetamide
• PubChem CID: 25492304
• Molecular Formula: C27H27N3O5
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.20
• IUPAC Name: 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-phenoxyphenyl)acetamide
• SMILES: O=C(CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)Nc1ccccc1Oc1ccccc1
• InChI: InChI=1S/C27H27N3O5/c31-26(28-21-10-4-5-11-22(21)34-20-8-2-1-3-9-20)18-29-14-16-30(17-15-29)27(32)25-19-33-23-12-6-7-13-24(23)35-25/h1-13,25H,14-19H2,(H,28,31)/t25-/m0/s1
• InChIKey: OKBISIYRXGPGBR-VWLOTQADSA-N
• XLogP: 3.40
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-phenoxyphenyl)acetamide (CID 25492304) is 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-phenoxyphenyl)acetamide.

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

The canonical SMILES for 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-phenoxyphenyl)acetamide is O=C(CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)Nc1ccccc1Oc1ccccc1.

What is the InChIKey of 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-phenoxyphenyl)acetamide?

The InChIKey is OKBISIYRXGPGBR-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27N3O5/c31-26(28-21-10-4-5-11-22(21)34-20-8-2-1-3-9-20)18-29-14-16-30(17-15-29)27(32)25-19-33-23-12-6-7-13-24(23)35-25/h1-13,25H,14-19H2,(H,28,31)/t25-/m0/s1.

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

2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-phenoxyphenyl)acetamide has a molecular weight of 473.53 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-phenoxyphenyl)acetamide is sourced from PubChem (CID 25492304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).