2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone

C26H33N3O3 — CID 24629458

About 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone

2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 24629458) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
• PubChem CID: 24629458
• Molecular Formula: C26H33N3O3
• Molecular Weight: 435.57 g/mol
• Exact Mass: 435.25
• IUPAC Name: 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
• SMILES: Cc1cccc(CN2CCN(C(=O)CN3CCCC3c3ccc4c(c3)OCCO4)CC2)c1
• InChI: InChI=1S/C26H33N3O3/c1-20-4-2-5-21(16-20)18-27-10-12-28(13-11-27)26(30)19-29-9-3-6-23(29)22-7-8-24-25(17-22)32-15-14-31-24/h2,4-5,7-8,16-17,23H,3,6,9-15,18-19H2,1H3
• InChIKey: GZYHALPOGLTZDZ-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 45.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.57
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone (CID 24629458) is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone is Cc1cccc(CN2CCN(C(=O)CN3CCCC3c3ccc4c(c3)OCCO4)CC2)c1.

What is the InChIKey of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone?

The InChIKey is GZYHALPOGLTZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-20-4-2-5-21(16-20)18-27-10-12-28(13-11-27)26(30)19-29-9-3-6-23(29)22-7-8-24-25(17-22)32-15-14-31-24/h2,4-5,7-8,16-17,23H,3,6,9-15,18-19H2,1H3.

What are the key properties of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone?

2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 435.57 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 24629458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).