[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(methoxymethyl)benzoate

C20H23NO4 — CID 33408284

IUPAC[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(methoxymethyl)benzoate
SMILESCOCc1cccc(C(=O)OCC(=O)NCCCc2ccccc2)c1
InChIInChI=1S/C20H23NO4/c1-24-14-17-9-5-11-18(13-17)20(23)25-15-19(22)21-12-6-10-16-7-3-2-4-8-16/h2-5,7-9,11,13H,6,10,12,14-15H2,1H3,(H,21,22)
InChIKeyPIOJCSRYDVPGNZ-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.74
Rot. Bonds9

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

[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(methoxymethyl)benzoate (PubChem CID 33408284) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(methoxymethyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(methoxymethyl)benzoate
PubChem CID33408284
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(methoxymethyl)benzoate
SMILESCOCc1cccc(C(=O)OCC(=O)NCCCc2ccccc2)c1
InChIInChI=1S/C20H23NO4/c1-24-14-17-9-5-11-18(13-17)20(23)25-15-19(22)21-12-6-10-16-7-3-2-4-8-16/h2-5,7-9,11,13H,6,10,12,14-15H2,1H3,(H,21,22)
InChIKeyPIOJCSRYDVPGNZ-UHFFFAOYSA-N
XLogP2.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.74
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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Related Compounds

[2-oxo-2-(2-phenylethylamino)ethyl] 3-(methoxymethyl)benzoate
CID 9064756
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(methoxymethyl)benzoate
CID 18197193
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-chlorobenzoate
CID 2504142
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9064778
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9064737
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 38851740
2-oxopropyl 3-(methoxymethyl)benzoate
CID 55386027
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4-fluorobenzoate
CID 46859622
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2623650
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2499701
[2-(1-adamantylmethylamino)-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9065231
methyl 3-[[3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate
CID 108951245

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(methoxymethyl)benzoate?
The IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(methoxymethyl)benzoate (CID 33408284) is [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(methoxymethyl)benzoate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(methoxymethyl)benzoate?
The canonical SMILES for [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(methoxymethyl)benzoate is COCc1cccc(C(=O)OCC(=O)NCCCc2ccccc2)c1.
What is the InChIKey of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(methoxymethyl)benzoate?
The InChIKey is PIOJCSRYDVPGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-24-14-17-9-5-11-18(13-17)20(23)25-15-19(22)21-12-6-10-16-7-3-2-4-8-16/h2-5,7-9,11,13H,6,10,12,14-15H2,1H3,(H,21,22).
What are the key properties of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(methoxymethyl)benzoate?
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(methoxymethyl)benzoate has a molecular weight of 341.41 g/mol, XLogP of 2.74, 9 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-(methoxymethyl)benzoate is sourced from PubChem (CID 33408284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).