ethyl 4-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoate

C22H38N2O8 — CID 66713920

About ethyl 4-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoate

ethyl 4-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoate (PubChem CID 66713920) has the molecular formula C22H38N2O8 and a molecular weight of 458.55 g/mol. Its IUPAC name is ethyl 4-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoate
• PubChem CID: 66713920
• Molecular Formula: C22H38N2O8
• Molecular Weight: 458.55 g/mol
• Exact Mass: 458.26
• IUPAC Name: ethyl 4-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoate
• SMILES: CCOC(=O)CCCN(CCOCCOCCOC)CCOc1cc(CO)nc(CO)c1
• InChI: InChI=1S/C22H38N2O8/c1-3-31-22(27)5-4-6-24(7-9-29-13-14-30-12-11-28-2)8-10-32-21-15-19(17-25)23-20(16-21)18-26/h15-16,25-26H,3-14,17-18H2,1-2H3
• InChIKey: BYXSIWPITHGAPI-UHFFFAOYSA-N
• XLogP: 0.77
• TPSA: 119.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.55
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoate?

The IUPAC name of ethyl 4-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoate (CID 66713920) is ethyl 4-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoate.

What is the SMILES notation for ethyl 4-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoate?

The canonical SMILES for ethyl 4-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoate is CCOC(=O)CCCN(CCOCCOCCOC)CCOc1cc(CO)nc(CO)c1.

What is the InChIKey of ethyl 4-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoate?

The InChIKey is BYXSIWPITHGAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O8/c1-3-31-22(27)5-4-6-24(7-9-29-13-14-30-12-11-28-2)8-10-32-21-15-19(17-25)23-20(16-21)18-26/h15-16,25-26H,3-14,17-18H2,1-2H3.

What are the key properties of ethyl 4-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoate?

ethyl 4-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoate has a molecular weight of 458.55 g/mol, XLogP of 0.77, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoate is sourced from PubChem (CID 66713920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).