[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2,4-dimethoxybenzoate

C21H25NO5 — CID 3269483

IUPAC[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NC(C)CCc2ccccc2)c(OC)c1
InChIInChI=1S/C21H25NO5/c1-15(9-10-16-7-5-4-6-8-16)22-20(23)14-27-21(24)18-12-11-17(25-2)13-19(18)26-3/h4-8,11-13,15H,9-10,14H2,1-3H3,(H,22,23)
InChIKeyWOJKIBWCSVFQTG-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.00
Rot. Bonds9

About [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2,4-dimethoxybenzoate

[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2,4-dimethoxybenzoate (PubChem CID 3269483) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2,4-dimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2,4-dimethoxybenzoate
PubChem CID3269483
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NC(C)CCc2ccccc2)c(OC)c1
InChIInChI=1S/C21H25NO5/c1-15(9-10-16-7-5-4-6-8-16)22-20(23)14-27-21(24)18-12-11-17(25-2)13-19(18)26-3/h4-8,11-13,15H,9-10,14H2,1-3H3,(H,22,23)
InChIKeyWOJKIBWCSVFQTG-UHFFFAOYSA-N
XLogP3.00
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2,4-dimethoxybenzoate?
The IUPAC name of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2,4-dimethoxybenzoate (CID 3269483) is [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2,4-dimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2,4-dimethoxybenzoate?
The canonical SMILES for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2,4-dimethoxybenzoate is COc1ccc(C(=O)OCC(=O)NC(C)CCc2ccccc2)c(OC)c1.
What is the InChIKey of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2,4-dimethoxybenzoate?
The InChIKey is WOJKIBWCSVFQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-15(9-10-16-7-5-4-6-8-16)22-20(23)14-27-21(24)18-12-11-17(25-2)13-19(18)26-3/h4-8,11-13,15H,9-10,14H2,1-3H3,(H,22,23).
What are the key properties of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2,4-dimethoxybenzoate?
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2,4-dimethoxybenzoate has a molecular weight of 371.43 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2,4-dimethoxybenzoate is sourced from PubChem (CID 3269483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).