[2-oxo-2-(2-phenylethylamino)ethyl] 3,4-dimethylbenzoate

C19H21NO3 — CID 2715809

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NCCc2ccccc2)cc1C
InChIInChI=1S/C19H21NO3/c1-14-8-9-17(12-15(14)2)19(22)23-13-18(21)20-11-10-16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H,20,21)
InChIKeyBZHFMBJMUITHGR-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.82
Rot. Bonds6

About [2-oxo-2-(2-phenylethylamino)ethyl] 3,4-dimethylbenzoate

[2-oxo-2-(2-phenylethylamino)ethyl] 3,4-dimethylbenzoate (PubChem CID 2715809) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] 3,4-dimethylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] 3,4-dimethylbenzoate
PubChem CID2715809
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NCCc2ccccc2)cc1C
InChIInChI=1S/C19H21NO3/c1-14-8-9-17(12-15(14)2)19(22)23-13-18(21)20-11-10-16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H,20,21)
InChIKeyBZHFMBJMUITHGR-UHFFFAOYSA-N
XLogP2.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 3,4-dimethylbenzoate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 3,4-dimethylbenzoate (CID 2715809) is [2-oxo-2-(2-phenylethylamino)ethyl] 3,4-dimethylbenzoate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] 3,4-dimethylbenzoate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] 3,4-dimethylbenzoate is Cc1ccc(C(=O)OCC(=O)NCCc2ccccc2)cc1C.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] 3,4-dimethylbenzoate?
The InChIKey is BZHFMBJMUITHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-14-8-9-17(12-15(14)2)19(22)23-13-18(21)20-11-10-16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H,20,21).
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] 3,4-dimethylbenzoate?
[2-oxo-2-(2-phenylethylamino)ethyl] 3,4-dimethylbenzoate has a molecular weight of 311.38 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] 3,4-dimethylbenzoate is sourced from PubChem (CID 2715809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).