[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(furan-3-yl)methanone

C22H27N3O4 — CID 45185681

About [3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(furan-3-yl)methanone

[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(furan-3-yl)methanone (PubChem CID 45185681) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is [3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(furan-3-yl)methanone.

Molecular Properties

• Compound Name: [3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(furan-3-yl)methanone
• PubChem CID: 45185681
• Molecular Formula: C22H27N3O4
• Molecular Weight: 397.48 g/mol
• Exact Mass: 397.20
• IUPAC Name: [3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(furan-3-yl)methanone
• SMILES: O=C(c1ccoc1)N1CCCC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1
• InChI: InChI=1S/C22H27N3O4/c26-22(18-5-11-27-15-18)25-6-1-2-19(14-25)24-9-7-23(8-10-24)13-17-3-4-20-21(12-17)29-16-28-20/h3-5,11-12,15,19H,1-2,6-10,13-14,16H2
• InChIKey: QFRKXFVSPSEZQA-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 58.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.48
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(furan-3-yl)methanone?

The IUPAC name of [3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(furan-3-yl)methanone (CID 45185681) is [3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(furan-3-yl)methanone.

What is the SMILES notation for [3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(furan-3-yl)methanone?

The canonical SMILES for [3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(furan-3-yl)methanone is O=C(c1ccoc1)N1CCCC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1.

What is the InChIKey of [3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(furan-3-yl)methanone?

The InChIKey is QFRKXFVSPSEZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c26-22(18-5-11-27-15-18)25-6-1-2-19(14-25)24-9-7-23(8-10-24)13-17-3-4-20-21(12-17)29-16-28-20/h3-5,11-12,15,19H,1-2,6-10,13-14,16H2.

What are the key properties of [3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(furan-3-yl)methanone?

[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(furan-3-yl)methanone has a molecular weight of 397.48 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(furan-3-yl)methanone is sourced from PubChem (CID 45185681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).