2-[2-(2-propanoyloxyethoxy)propan-2-yloxy]ethyl 3-[4-[3-(1-ethylpiperidin-4-yl)propyl]piperidin-1-yl]propanoate

C28H52N2O6 — CID 66800465

About 2-[2-(2-propanoyloxyethoxy)propan-2-yloxy]ethyl 3-[4-[3-(1-ethylpiperidin-4-yl)propyl]piperidin-1-yl]propanoate

2-[2-(2-propanoyloxyethoxy)propan-2-yloxy]ethyl 3-[4-[3-(1-ethylpiperidin-4-yl)propyl]piperidin-1-yl]propanoate (PubChem CID 66800465) has the molecular formula C28H52N2O6 and a molecular weight of 512.73 g/mol. Its IUPAC name is 2-[2-(2-propanoyloxyethoxy)propan-2-yloxy]ethyl 3-[4-[3-(1-ethylpiperidin-4-yl)propyl]piperidin-1-yl]propanoate.

Molecular Properties

• Compound Name: 2-[2-(2-propanoyloxyethoxy)propan-2-yloxy]ethyl 3-[4-[3-(1-ethylpiperidin-4-yl)propyl]piperidin-1-yl]propanoate
• PubChem CID: 66800465
• Molecular Formula: C28H52N2O6
• Molecular Weight: 512.73 g/mol
• Exact Mass: 512.38
• IUPAC Name: 2-[2-(2-propanoyloxyethoxy)propan-2-yloxy]ethyl 3-[4-[3-(1-ethylpiperidin-4-yl)propyl]piperidin-1-yl]propanoate
• SMILES: CCC(=O)OCCOC(C)(C)OCCOC(=O)CCN1CCC(CCCC2CCN(CC)CC2)CC1
• InChI: InChI=1S/C28H52N2O6/c1-5-26(31)33-20-22-35-28(3,4)36-23-21-34-27(32)14-19-30-17-12-25(13-18-30)9-7-8-24-10-15-29(6-2)16-11-24/h24-25H,5-23H2,1-4H3
• InChIKey: VHYNXUOCRKHIDN-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 77.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.73
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-propanoyloxyethoxy)propan-2-yloxy]ethyl 3-[4-[3-(1-ethylpiperidin-4-yl)propyl]piperidin-1-yl]propanoate?

The IUPAC name of 2-[2-(2-propanoyloxyethoxy)propan-2-yloxy]ethyl 3-[4-[3-(1-ethylpiperidin-4-yl)propyl]piperidin-1-yl]propanoate (CID 66800465) is 2-[2-(2-propanoyloxyethoxy)propan-2-yloxy]ethyl 3-[4-[3-(1-ethylpiperidin-4-yl)propyl]piperidin-1-yl]propanoate.

What is the SMILES notation for 2-[2-(2-propanoyloxyethoxy)propan-2-yloxy]ethyl 3-[4-[3-(1-ethylpiperidin-4-yl)propyl]piperidin-1-yl]propanoate?

The canonical SMILES for 2-[2-(2-propanoyloxyethoxy)propan-2-yloxy]ethyl 3-[4-[3-(1-ethylpiperidin-4-yl)propyl]piperidin-1-yl]propanoate is CCC(=O)OCCOC(C)(C)OCCOC(=O)CCN1CCC(CCCC2CCN(CC)CC2)CC1.

What is the InChIKey of 2-[2-(2-propanoyloxyethoxy)propan-2-yloxy]ethyl 3-[4-[3-(1-ethylpiperidin-4-yl)propyl]piperidin-1-yl]propanoate?

The InChIKey is VHYNXUOCRKHIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N2O6/c1-5-26(31)33-20-22-35-28(3,4)36-23-21-34-27(32)14-19-30-17-12-25(13-18-30)9-7-8-24-10-15-29(6-2)16-11-24/h24-25H,5-23H2,1-4H3.

What are the key properties of 2-[2-(2-propanoyloxyethoxy)propan-2-yloxy]ethyl 3-[4-[3-(1-ethylpiperidin-4-yl)propyl]piperidin-1-yl]propanoate?

2-[2-(2-propanoyloxyethoxy)propan-2-yloxy]ethyl 3-[4-[3-(1-ethylpiperidin-4-yl)propyl]piperidin-1-yl]propanoate has a molecular weight of 512.73 g/mol, XLogP of 4.26, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-propanoyloxyethoxy)propan-2-yloxy]ethyl 3-[4-[3-(1-ethylpiperidin-4-yl)propyl]piperidin-1-yl]propanoate is sourced from PubChem (CID 66800465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).