[2-oxo-2-(3-phenylpropylamino)ethyl] 2,6-dimethoxybenzoate

C20H23NO5 — CID 2344980

IUPAC[2-oxo-2-(3-phenylpropylamino)ethyl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OCC(=O)NCCCc1ccccc1
InChIInChI=1S/C20H23NO5/c1-24-16-11-6-12-17(25-2)19(16)20(23)26-14-18(22)21-13-7-10-15-8-4-3-5-9-15/h3-6,8-9,11-12H,7,10,13-14H2,1-2H3,(H,21,22)
InChIKeyVEUHPZARWLNNFH-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.61
Rot. Bonds9

About [2-oxo-2-(3-phenylpropylamino)ethyl] 2,6-dimethoxybenzoate

[2-oxo-2-(3-phenylpropylamino)ethyl] 2,6-dimethoxybenzoate (PubChem CID 2344980) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylpropylamino)ethyl] 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropylamino)ethyl] 2,6-dimethoxybenzoate
PubChem CID2344980
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name[2-oxo-2-(3-phenylpropylamino)ethyl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OCC(=O)NCCCc1ccccc1
InChIInChI=1S/C20H23NO5/c1-24-16-11-6-12-17(25-2)19(16)20(23)26-14-18(22)21-13-7-10-15-8-4-3-5-9-15/h3-6,8-9,11-12H,7,10,13-14H2,1-2H3,(H,21,22)
InChIKeyVEUHPZARWLNNFH-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'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 2,6-dimethoxybenzoate?
The IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 2,6-dimethoxybenzoate (CID 2344980) is [2-oxo-2-(3-phenylpropylamino)ethyl] 2,6-dimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropylamino)ethyl] 2,6-dimethoxybenzoate?
The canonical SMILES for [2-oxo-2-(3-phenylpropylamino)ethyl] 2,6-dimethoxybenzoate is COc1cccc(OC)c1C(=O)OCC(=O)NCCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(3-phenylpropylamino)ethyl] 2,6-dimethoxybenzoate?
The InChIKey is VEUHPZARWLNNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-24-16-11-6-12-17(25-2)19(16)20(23)26-14-18(22)21-13-7-10-15-8-4-3-5-9-15/h3-6,8-9,11-12H,7,10,13-14H2,1-2H3,(H,21,22).
What are the key properties of [2-oxo-2-(3-phenylpropylamino)ethyl] 2,6-dimethoxybenzoate?
[2-oxo-2-(3-phenylpropylamino)ethyl] 2,6-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] 2,6-dimethoxybenzoate is sourced from PubChem (CID 2344980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).