1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(2,6-dimethylphenoxy)ethanone

C23H26N2O5 — CID 40899690

About 1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(2,6-dimethylphenoxy)ethanone

1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(2,6-dimethylphenoxy)ethanone (PubChem CID 40899690) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(2,6-dimethylphenoxy)ethanone.

Molecular Properties

• Compound Name: 1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(2,6-dimethylphenoxy)ethanone
• PubChem CID: 40899690
• Molecular Formula: C23H26N2O5
• Molecular Weight: 410.47 g/mol
• Exact Mass: 410.18
• IUPAC Name: 1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(2,6-dimethylphenoxy)ethanone
• SMILES: Cc1cccc(C)c1OCC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1
• InChI: InChI=1S/C23H26N2O5/c1-16-6-5-7-17(2)22(16)29-15-21(26)24-10-12-25(13-11-24)23(27)20-14-28-18-8-3-4-9-19(18)30-20/h3-9,20H,10-15H2,1-2H3/t20-/m0/s1
• InChIKey: JJTQCPCMAHWBAJ-FQEVSTJZSA-N
• XLogP: 2.19
• TPSA: 68.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.47
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(2,6-dimethylphenoxy)ethanone?

The IUPAC name of 1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(2,6-dimethylphenoxy)ethanone (CID 40899690) is 1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(2,6-dimethylphenoxy)ethanone.

What is the SMILES notation for 1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(2,6-dimethylphenoxy)ethanone?

The canonical SMILES for 1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(2,6-dimethylphenoxy)ethanone is Cc1cccc(C)c1OCC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1.

What is the InChIKey of 1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(2,6-dimethylphenoxy)ethanone?

The InChIKey is JJTQCPCMAHWBAJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-16-6-5-7-17(2)22(16)29-15-21(26)24-10-12-25(13-11-24)23(27)20-14-28-18-8-3-4-9-19(18)30-20/h3-9,20H,10-15H2,1-2H3/t20-/m0/s1.

What are the key properties of 1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(2,6-dimethylphenoxy)ethanone?

1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(2,6-dimethylphenoxy)ethanone has a molecular weight of 410.47 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(2,6-dimethylphenoxy)ethanone is sourced from PubChem (CID 40899690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).