[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(dimethylamino)benzoate

C25H26N2O4 — CID 3992780

IUPAC[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(dimethylamino)benzoate
SMILESCCOc1ccccc1NC(=O)C(OC(=O)c1ccc(N(C)C)cc1)c1ccccc1
InChIInChI=1S/C25H26N2O4/c1-4-30-22-13-9-8-12-21(22)26-24(28)23(18-10-6-5-7-11-18)31-25(29)19-14-16-20(17-15-19)27(2)3/h5-17,23H,4H2,1-3H3,(H,26,28)
InChIKeyNGBHMUVCEXFXML-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.69
Rot. Bonds8

About [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(dimethylamino)benzoate

[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(dimethylamino)benzoate (PubChem CID 3992780) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(dimethylamino)benzoate
PubChem CID3992780
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(dimethylamino)benzoate
SMILESCCOc1ccccc1NC(=O)C(OC(=O)c1ccc(N(C)C)cc1)c1ccccc1
InChIInChI=1S/C25H26N2O4/c1-4-30-22-13-9-8-12-21(22)26-24(28)23(18-10-6-5-7-11-18)31-25(29)19-14-16-20(17-15-19)27(2)3/h5-17,23H,4H2,1-3H3,(H,26,28)
InChIKeyNGBHMUVCEXFXML-UHFFFAOYSA-N
XLogP4.69
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(dimethylamino)benzoate?
The IUPAC name of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(dimethylamino)benzoate (CID 3992780) is [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(dimethylamino)benzoate.
What is the SMILES notation for [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(dimethylamino)benzoate?
The canonical SMILES for [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(dimethylamino)benzoate is CCOc1ccccc1NC(=O)C(OC(=O)c1ccc(N(C)C)cc1)c1ccccc1.
What is the InChIKey of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(dimethylamino)benzoate?
The InChIKey is NGBHMUVCEXFXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-4-30-22-13-9-8-12-21(22)26-24(28)23(18-10-6-5-7-11-18)31-25(29)19-14-16-20(17-15-19)27(2)3/h5-17,23H,4H2,1-3H3,(H,26,28).
What are the key properties of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(dimethylamino)benzoate?
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(dimethylamino)benzoate has a molecular weight of 418.49 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(dimethylamino)benzoate is sourced from PubChem (CID 3992780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).