[2-oxo-2-(3-phenylpropylamino)ethyl] 3-methoxybenzoate

C19H21NO4 — CID 2356402

IUPAC[2-oxo-2-(3-phenylpropylamino)ethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)NCCCc2ccccc2)c1
InChIInChI=1S/C19H21NO4/c1-23-17-11-5-10-16(13-17)19(22)24-14-18(21)20-12-6-9-15-7-3-2-4-8-15/h2-5,7-8,10-11,13H,6,9,12,14H2,1H3,(H,20,21)
InChIKeyBIVOYSJGPYXNLT-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.60
Rot. Bonds8

About [2-oxo-2-(3-phenylpropylamino)ethyl] 3-methoxybenzoate

[2-oxo-2-(3-phenylpropylamino)ethyl] 3-methoxybenzoate (PubChem CID 2356402) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylpropylamino)ethyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropylamino)ethyl] 3-methoxybenzoate
PubChem CID2356402
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name[2-oxo-2-(3-phenylpropylamino)ethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)NCCCc2ccccc2)c1
InChIInChI=1S/C19H21NO4/c1-23-17-11-5-10-16(13-17)19(22)24-14-18(21)20-12-6-9-15-7-3-2-4-8-15/h2-5,7-8,10-11,13H,6,9,12,14H2,1H3,(H,20,21)
InChIKeyBIVOYSJGPYXNLT-UHFFFAOYSA-N
XLogP2.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(3-phenylpropylamino)ethyl] 3-methoxybenzoate 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-methoxybenzoate?
The IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-methoxybenzoate (CID 2356402) is [2-oxo-2-(3-phenylpropylamino)ethyl] 3-methoxybenzoate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropylamino)ethyl] 3-methoxybenzoate?
The canonical SMILES for [2-oxo-2-(3-phenylpropylamino)ethyl] 3-methoxybenzoate is COc1cccc(C(=O)OCC(=O)NCCCc2ccccc2)c1.
What is the InChIKey of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-methoxybenzoate?
The InChIKey is BIVOYSJGPYXNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-23-17-11-5-10-16(13-17)19(22)24-14-18(21)20-12-6-9-15-7-3-2-4-8-15/h2-5,7-8,10-11,13H,6,9,12,14H2,1H3,(H,20,21).
What are the key properties of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-methoxybenzoate?
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-methoxybenzoate has a molecular weight of 327.38 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenylpropylamino)ethyl] 3-methoxybenzoate is sourced from PubChem (CID 2356402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).