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

C22H38N2O8 — CID 66713920

IUPACethyl 4-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoate
SMILESCCOC(=O)CCCN(CCOCCOCCOC)CCOc1cc(CO)nc(CO)c1
InChIInChI=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
InChIKeyBYXSIWPITHGAPI-UHFFFAOYSA-N
MW458.55 g/mol
LogP0.77
Rot. Bonds20

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 Nameethyl 4-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoate
PubChem CID66713920
Molecular FormulaC22H38N2O8
Molecular Weight458.55 g/mol
Exact Mass458.26
IUPAC Nameethyl 4-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]butanoate
SMILESCCOC(=O)CCCN(CCOCCOCCOC)CCOc1cc(CO)nc(CO)c1
InChIInChI=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
InChIKeyBYXSIWPITHGAPI-UHFFFAOYSA-N
XLogP0.77
TPSA119.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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).