2-hydroxyethyl 4-[bis[2-(2-hydroxyethoxy)ethyl]amino]benzoate

C17H27NO7 — CID 86278257

IUPAC2-hydroxyethyl 4-[bis[2-(2-hydroxyethoxy)ethyl]amino]benzoate
SMILESO=C(OCCO)c1ccc(N(CCOCCO)CCOCCO)cc1
InChIInChI=1S/C17H27NO7/c19-7-12-23-10-5-18(6-11-24-13-8-20)16-3-1-15(2-4-16)17(22)25-14-9-21/h1-4,19-21H,5-14H2
InChIKeyORWUQAQITKSSRZ-UHFFFAOYSA-N
MW357.40 g/mol
LogP-0.34
Rot. Bonds14

About 2-hydroxyethyl 4-[bis[2-(2-hydroxyethoxy)ethyl]amino]benzoate

2-hydroxyethyl 4-[bis[2-(2-hydroxyethoxy)ethyl]amino]benzoate (PubChem CID 86278257) has the molecular formula C17H27NO7 and a molecular weight of 357.40 g/mol. Its IUPAC name is 2-hydroxyethyl 4-[bis[2-(2-hydroxyethoxy)ethyl]amino]benzoate.

Molecular Properties

Compound Name2-hydroxyethyl 4-[bis[2-(2-hydroxyethoxy)ethyl]amino]benzoate
PubChem CID86278257
Molecular FormulaC17H27NO7
Molecular Weight357.40 g/mol
Exact Mass357.18
IUPAC Name2-hydroxyethyl 4-[bis[2-(2-hydroxyethoxy)ethyl]amino]benzoate
SMILESO=C(OCCO)c1ccc(N(CCOCCO)CCOCCO)cc1
InChIInChI=1S/C17H27NO7/c19-7-12-23-10-5-18(6-11-24-13-8-20)16-3-1-15(2-4-16)17(22)25-14-9-21/h1-4,19-21H,5-14H2
InChIKeyORWUQAQITKSSRZ-UHFFFAOYSA-N
XLogP-0.34
TPSA108.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 2-hydroxyethyl 4-[bis[2-(2-hydroxyethoxy)ethyl]amino]benzoate?
The IUPAC name of 2-hydroxyethyl 4-[bis[2-(2-hydroxyethoxy)ethyl]amino]benzoate (CID 86278257) is 2-hydroxyethyl 4-[bis[2-(2-hydroxyethoxy)ethyl]amino]benzoate.
What is the SMILES notation for 2-hydroxyethyl 4-[bis[2-(2-hydroxyethoxy)ethyl]amino]benzoate?
The canonical SMILES for 2-hydroxyethyl 4-[bis[2-(2-hydroxyethoxy)ethyl]amino]benzoate is O=C(OCCO)c1ccc(N(CCOCCO)CCOCCO)cc1.
What is the InChIKey of 2-hydroxyethyl 4-[bis[2-(2-hydroxyethoxy)ethyl]amino]benzoate?
The InChIKey is ORWUQAQITKSSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO7/c19-7-12-23-10-5-18(6-11-24-13-8-20)16-3-1-15(2-4-16)17(22)25-14-9-21/h1-4,19-21H,5-14H2.
What are the key properties of 2-hydroxyethyl 4-[bis[2-(2-hydroxyethoxy)ethyl]amino]benzoate?
2-hydroxyethyl 4-[bis[2-(2-hydroxyethoxy)ethyl]amino]benzoate has a molecular weight of 357.40 g/mol, XLogP of -0.34, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 4-[bis[2-(2-hydroxyethoxy)ethyl]amino]benzoate is sourced from PubChem (CID 86278257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).