[2-oxo-2-(3-phenylpropylamino)ethyl] 3,4-dimethoxybenzoate

C20H23NO5 — CID 2376888

IUPAC[2-oxo-2-(3-phenylpropylamino)ethyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NCCCc2ccccc2)cc1OC
InChIInChI=1S/C20H23NO5/c1-24-17-11-10-16(13-18(17)25-2)20(23)26-14-19(22)21-12-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3,(H,21,22)
InChIKeyMXVMLAFEWDJARE-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.61
Rot. Bonds9

About [2-oxo-2-(3-phenylpropylamino)ethyl] 3,4-dimethoxybenzoate

[2-oxo-2-(3-phenylpropylamino)ethyl] 3,4-dimethoxybenzoate (PubChem CID 2376888) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylpropylamino)ethyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropylamino)ethyl] 3,4-dimethoxybenzoate
PubChem CID2376888
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name[2-oxo-2-(3-phenylpropylamino)ethyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NCCCc2ccccc2)cc1OC
InChIInChI=1S/C20H23NO5/c1-24-17-11-10-16(13-18(17)25-2)20(23)26-14-19(22)21-12-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3,(H,21,22)
InChIKeyMXVMLAFEWDJARE-UHFFFAOYSA-N
XLogP2.61
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(3-phenylpropylamino)ethyl] 3,4-dimethoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 3,4-dimethoxybenzoate?
The IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 3,4-dimethoxybenzoate (CID 2376888) is [2-oxo-2-(3-phenylpropylamino)ethyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropylamino)ethyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [2-oxo-2-(3-phenylpropylamino)ethyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)OCC(=O)NCCCc2ccccc2)cc1OC.
What is the InChIKey of [2-oxo-2-(3-phenylpropylamino)ethyl] 3,4-dimethoxybenzoate?
The InChIKey is MXVMLAFEWDJARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-24-17-11-10-16(13-18(17)25-2)20(23)26-14-19(22)21-12-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3,(H,21,22).
What are the key properties of [2-oxo-2-(3-phenylpropylamino)ethyl] 3,4-dimethoxybenzoate?
[2-oxo-2-(3-phenylpropylamino)ethyl] 3,4-dimethoxybenzoate has a molecular weight of 357.41 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenylpropylamino)ethyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 2376888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).