[2-oxo-2-(3-phenylpropylamino)ethyl] 4-(dimethylamino)benzoate

C20H24N2O3 — CID 2102769

IUPAC[2-oxo-2-(3-phenylpropylamino)ethyl] 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCC(=O)NCCCc2ccccc2)cc1
InChIInChI=1S/C20H24N2O3/c1-22(2)18-12-10-17(11-13-18)20(24)25-15-19(23)21-14-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-13H,6,9,14-15H2,1-2H3,(H,21,23)
InChIKeyGLERGNJXRZHOEL-UHFFFAOYSA-N
MW340.42 g/mol
LogP2.66
Rot. Bonds8

About [2-oxo-2-(3-phenylpropylamino)ethyl] 4-(dimethylamino)benzoate

[2-oxo-2-(3-phenylpropylamino)ethyl] 4-(dimethylamino)benzoate (PubChem CID 2102769) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylpropylamino)ethyl] 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropylamino)ethyl] 4-(dimethylamino)benzoate
PubChem CID2102769
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name[2-oxo-2-(3-phenylpropylamino)ethyl] 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCC(=O)NCCCc2ccccc2)cc1
InChIInChI=1S/C20H24N2O3/c1-22(2)18-12-10-17(11-13-18)20(24)25-15-19(23)21-14-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-13H,6,9,14-15H2,1-2H3,(H,21,23)
InChIKeyGLERGNJXRZHOEL-UHFFFAOYSA-N
XLogP2.66
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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] 4-(dimethylamino)benzoate?
The IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 4-(dimethylamino)benzoate (CID 2102769) is [2-oxo-2-(3-phenylpropylamino)ethyl] 4-(dimethylamino)benzoate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropylamino)ethyl] 4-(dimethylamino)benzoate?
The canonical SMILES for [2-oxo-2-(3-phenylpropylamino)ethyl] 4-(dimethylamino)benzoate is CN(C)c1ccc(C(=O)OCC(=O)NCCCc2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(3-phenylpropylamino)ethyl] 4-(dimethylamino)benzoate?
The InChIKey is GLERGNJXRZHOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-22(2)18-12-10-17(11-13-18)20(24)25-15-19(23)21-14-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-13H,6,9,14-15H2,1-2H3,(H,21,23).
What are the key properties of [2-oxo-2-(3-phenylpropylamino)ethyl] 4-(dimethylamino)benzoate?
[2-oxo-2-(3-phenylpropylamino)ethyl] 4-(dimethylamino)benzoate has a molecular weight of 340.42 g/mol, XLogP of 2.66, 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] 4-(dimethylamino)benzoate is sourced from PubChem (CID 2102769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).