1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]ethanone

C30H31NO6 — CID 140911943

About 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]ethanone

1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]ethanone (PubChem CID 140911943) has the molecular formula C30H31NO6 and a molecular weight of 501.58 g/mol. Its IUPAC name is 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]ethanone
• PubChem CID: 140911943
• Molecular Formula: C30H31NO6
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.22
• IUPAC Name: 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]ethanone
• SMILES: O=C(COc1ccccc1-c1ccc2c(c1)OCCO2)N1CCC(CCc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C30H31NO6/c32-30(31-13-11-21(12-14-31)5-6-22-7-9-27-28(17-22)37-20-36-27)19-35-25-4-2-1-3-24(25)23-8-10-26-29(18-23)34-16-15-33-26/h1-4,7-10,17-18,21H,5-6,11-16,19-20H2
• InChIKey: GVWQHGGRLISNLD-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 66.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]ethanone?

The IUPAC name of 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]ethanone (CID 140911943) is 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]ethanone.

What is the SMILES notation for 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]ethanone?

The canonical SMILES for 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]ethanone is O=C(COc1ccccc1-c1ccc2c(c1)OCCO2)N1CCC(CCc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]ethanone?

The InChIKey is GVWQHGGRLISNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO6/c32-30(31-13-11-21(12-14-31)5-6-22-7-9-27-28(17-22)37-20-36-27)19-35-25-4-2-1-3-24(25)23-8-10-26-29(18-23)34-16-15-33-26/h1-4,7-10,17-18,21H,5-6,11-16,19-20H2.

What are the key properties of 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]ethanone?

1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]ethanone has a molecular weight of 501.58 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]ethanone is sourced from PubChem (CID 140911943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).