[2-oxo-2-(2-phenylanilino)ethyl] 4-(diethylamino)benzoate

C25H26N2O3 — CID 2095969

IUPAC[2-oxo-2-(2-phenylanilino)ethyl] 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)OCC(=O)Nc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C25H26N2O3/c1-3-27(4-2)21-16-14-20(15-17-21)25(29)30-18-24(28)26-23-13-9-8-12-22(23)19-10-6-5-7-11-19/h5-17H,3-4,18H2,1-2H3,(H,26,28)
InChIKeyHBVIRPOPLIFNHY-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.00
Rot. Bonds8

About [2-oxo-2-(2-phenylanilino)ethyl] 4-(diethylamino)benzoate

[2-oxo-2-(2-phenylanilino)ethyl] 4-(diethylamino)benzoate (PubChem CID 2095969) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylanilino)ethyl] 4-(diethylamino)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylanilino)ethyl] 4-(diethylamino)benzoate
PubChem CID2095969
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name[2-oxo-2-(2-phenylanilino)ethyl] 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)OCC(=O)Nc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C25H26N2O3/c1-3-27(4-2)21-16-14-20(15-17-21)25(29)30-18-24(28)26-23-13-9-8-12-22(23)19-10-6-5-7-11-19/h5-17H,3-4,18H2,1-2H3,(H,26,28)
InChIKeyHBVIRPOPLIFNHY-UHFFFAOYSA-N
XLogP5.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylanilino)ethyl] 4-(diethylamino)benzoate?
The IUPAC name of [2-oxo-2-(2-phenylanilino)ethyl] 4-(diethylamino)benzoate (CID 2095969) is [2-oxo-2-(2-phenylanilino)ethyl] 4-(diethylamino)benzoate.
What is the SMILES notation for [2-oxo-2-(2-phenylanilino)ethyl] 4-(diethylamino)benzoate?
The canonical SMILES for [2-oxo-2-(2-phenylanilino)ethyl] 4-(diethylamino)benzoate is CCN(CC)c1ccc(C(=O)OCC(=O)Nc2ccccc2-c2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(2-phenylanilino)ethyl] 4-(diethylamino)benzoate?
The InChIKey is HBVIRPOPLIFNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-3-27(4-2)21-16-14-20(15-17-21)25(29)30-18-24(28)26-23-13-9-8-12-22(23)19-10-6-5-7-11-19/h5-17H,3-4,18H2,1-2H3,(H,26,28).
What are the key properties of [2-oxo-2-(2-phenylanilino)ethyl] 4-(diethylamino)benzoate?
[2-oxo-2-(2-phenylanilino)ethyl] 4-(diethylamino)benzoate has a molecular weight of 402.49 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylanilino)ethyl] 4-(diethylamino)benzoate is sourced from PubChem (CID 2095969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).