[2-oxo-2-(2-phenylethylamino)ethyl] 4-(2-methylpropyl)benzoate

C21H25NO3 — CID 8538238

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] 4-(2-methylpropyl)benzoate
SMILESCC(C)Cc1ccc(C(=O)OCC(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C21H25NO3/c1-16(2)14-18-8-10-19(11-9-18)21(24)25-15-20(23)22-13-12-17-6-4-3-5-7-17/h3-11,16H,12-15H2,1-2H3,(H,22,23)
InChIKeyAYACLIORHHGVMB-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.40
Rot. Bonds8

About [2-oxo-2-(2-phenylethylamino)ethyl] 4-(2-methylpropyl)benzoate

[2-oxo-2-(2-phenylethylamino)ethyl] 4-(2-methylpropyl)benzoate (PubChem CID 8538238) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] 4-(2-methylpropyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] 4-(2-methylpropyl)benzoate
PubChem CID8538238
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] 4-(2-methylpropyl)benzoate
SMILESCC(C)Cc1ccc(C(=O)OCC(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C21H25NO3/c1-16(2)14-18-8-10-19(11-9-18)21(24)25-15-20(23)22-13-12-17-6-4-3-5-7-17/h3-11,16H,12-15H2,1-2H3,(H,22,23)
InChIKeyAYACLIORHHGVMB-UHFFFAOYSA-N
XLogP3.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(benzylamino)-2-oxoethyl] 4-(2-methylpropyl)benzoate
CID 8538197
[2-oxo-2-(2-phenylethylamino)ethyl] 4-(2-methylpropoxy)benzoate
CID 2680578
[2-oxo-2-(2-phenylethylamino)ethyl] 4-chlorobenzoate
CID 2714989
[2-oxo-2-(2-phenylethylamino)ethyl] pyridine-4-carboxylate
CID 3483038
[2-oxo-2-(2-phenylethylamino)ethyl] 4-(4-acetyloxyphenyl)benzoate
CID 7373706
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-(2-methylpropyl)benzoate
CID 8538101
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 7749840
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 7749841
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 4-methoxybenzoate
CID 9011270
(2R)-2-[4-(2-methylpropyl)phenyl]-N-(2-phenylethyl)propanamide
CID 1228331
bis[2-(2-methylpropylamino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7775398
[2-oxo-2-(2-phenylethylamino)ethyl] 3-(methoxymethyl)benzoate
CID 9064756

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 4-(2-methylpropyl)benzoate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 4-(2-methylpropyl)benzoate (CID 8538238) is [2-oxo-2-(2-phenylethylamino)ethyl] 4-(2-methylpropyl)benzoate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] 4-(2-methylpropyl)benzoate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] 4-(2-methylpropyl)benzoate is CC(C)Cc1ccc(C(=O)OCC(=O)NCCc2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] 4-(2-methylpropyl)benzoate?
The InChIKey is AYACLIORHHGVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-16(2)14-18-8-10-19(11-9-18)21(24)25-15-20(23)22-13-12-17-6-4-3-5-7-17/h3-11,16H,12-15H2,1-2H3,(H,22,23).
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] 4-(2-methylpropyl)benzoate?
[2-oxo-2-(2-phenylethylamino)ethyl] 4-(2-methylpropyl)benzoate has a molecular weight of 339.44 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] 4-(2-methylpropyl)benzoate is sourced from PubChem (CID 8538238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).