[2-(benzylamino)-2-oxoethyl] 4-(2-methylpropyl)benzoate

C20H23NO3 — CID 8538197

IUPAC[2-(benzylamino)-2-oxoethyl] 4-(2-methylpropyl)benzoate
SMILESCC(C)Cc1ccc(C(=O)OCC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C20H23NO3/c1-15(2)12-16-8-10-18(11-9-16)20(23)24-14-19(22)21-13-17-6-4-3-5-7-17/h3-11,15H,12-14H2,1-2H3,(H,21,22)
InChIKeyUWLXRXIBELWVJX-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.36
Rot. Bonds7

About [2-(benzylamino)-2-oxoethyl] 4-(2-methylpropyl)benzoate

[2-(benzylamino)-2-oxoethyl] 4-(2-methylpropyl)benzoate (PubChem CID 8538197) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 4-(2-methylpropyl)benzoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 4-(2-methylpropyl)benzoate
PubChem CID8538197
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name[2-(benzylamino)-2-oxoethyl] 4-(2-methylpropyl)benzoate
SMILESCC(C)Cc1ccc(C(=O)OCC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C20H23NO3/c1-15(2)12-16-8-10-18(11-9-16)20(23)24-14-19(22)21-13-17-6-4-3-5-7-17/h3-11,15H,12-14H2,1-2H3,(H,21,22)
InChIKeyUWLXRXIBELWVJX-UHFFFAOYSA-N
XLogP3.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-oxo-2-(2-phenylethylamino)ethyl] 4-(2-methylpropyl)benzoate
CID 8538238
[2-(benzylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538376
[2-oxo-2-(2-phenylpropylamino)ethyl] 4-(acetamidomethyl)benzoate
CID 18195635
[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-(benzylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 2353376
[2-(benzylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2357803
[2-(benzylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834058
1-O-methyl 4-O-[2-[(4-methylphenyl)methylamino]-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7296519
bis[2-(2-methylpropylamino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7775398
[2-(benzylamino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 4803829

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 4-(2-methylpropyl)benzoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 4-(2-methylpropyl)benzoate (CID 8538197) is [2-(benzylamino)-2-oxoethyl] 4-(2-methylpropyl)benzoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 4-(2-methylpropyl)benzoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 4-(2-methylpropyl)benzoate is CC(C)Cc1ccc(C(=O)OCC(=O)NCc2ccccc2)cc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 4-(2-methylpropyl)benzoate?
The InChIKey is UWLXRXIBELWVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-15(2)12-16-8-10-18(11-9-16)20(23)24-14-19(22)21-13-17-6-4-3-5-7-17/h3-11,15H,12-14H2,1-2H3,(H,21,22).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 4-(2-methylpropyl)benzoate?
[2-(benzylamino)-2-oxoethyl] 4-(2-methylpropyl)benzoate has a molecular weight of 325.41 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 4-(2-methylpropyl)benzoate is sourced from PubChem (CID 8538197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).