2-[bis(2-benzoyloxyethyl)amino]ethyl benzoate

C27H27NO6 — CID 6452098

IUPAC2-[bis(2-benzoyloxyethyl)amino]ethyl benzoate
SMILESO=C(OCCN(CCOC(=O)c1ccccc1)CCOC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H27NO6/c29-25(22-10-4-1-5-11-22)32-19-16-28(17-20-33-26(30)23-12-6-2-7-13-23)18-21-34-27(31)24-14-8-3-9-15-24/h1-15H,16-21H2
InChIKeyOAXKCKGNLUUHEF-UHFFFAOYSA-N
MW461.51 g/mol
LogP3.86
Rot. Bonds12

About 2-[bis(2-benzoyloxyethyl)amino]ethyl benzoate

2-[bis(2-benzoyloxyethyl)amino]ethyl benzoate (PubChem CID 6452098) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is 2-[bis(2-benzoyloxyethyl)amino]ethyl benzoate.

Molecular Properties

Compound Name2-[bis(2-benzoyloxyethyl)amino]ethyl benzoate
PubChem CID6452098
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Name2-[bis(2-benzoyloxyethyl)amino]ethyl benzoate
SMILESO=C(OCCN(CCOC(=O)c1ccccc1)CCOC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H27NO6/c29-25(22-10-4-1-5-11-22)32-19-16-28(17-20-33-26(30)23-12-6-2-7-13-23)18-21-34-27(31)24-14-8-3-9-15-24/h1-15H,16-21H2
InChIKeyOAXKCKGNLUUHEF-UHFFFAOYSA-N
XLogP3.86
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-benzoyloxyethyl)amino]ethyl benzoate?
The IUPAC name of 2-[bis(2-benzoyloxyethyl)amino]ethyl benzoate (CID 6452098) is 2-[bis(2-benzoyloxyethyl)amino]ethyl benzoate.
What is the SMILES notation for 2-[bis(2-benzoyloxyethyl)amino]ethyl benzoate?
The canonical SMILES for 2-[bis(2-benzoyloxyethyl)amino]ethyl benzoate is O=C(OCCN(CCOC(=O)c1ccccc1)CCOC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[bis(2-benzoyloxyethyl)amino]ethyl benzoate?
The InChIKey is OAXKCKGNLUUHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO6/c29-25(22-10-4-1-5-11-22)32-19-16-28(17-20-33-26(30)23-12-6-2-7-13-23)18-21-34-27(31)24-14-8-3-9-15-24/h1-15H,16-21H2.
What are the key properties of 2-[bis(2-benzoyloxyethyl)amino]ethyl benzoate?
2-[bis(2-benzoyloxyethyl)amino]ethyl benzoate has a molecular weight of 461.51 g/mol, XLogP of 3.86, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-benzoyloxyethyl)amino]ethyl benzoate is sourced from PubChem (CID 6452098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).