[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-benzoylbenzoate

C21H23NO4 — CID 42976669

IUPAC[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-benzoylbenzoate
SMILESCC(C)C(C)NC(=O)COC(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C21H23NO4/c1-14(2)15(3)22-19(23)13-26-21(25)18-11-9-17(10-12-18)20(24)16-7-5-4-6-8-16/h4-12,14-15H,13H2,1-3H3,(H,22,23)
InChIKeyOPZCIZXBYOZJDX-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.24
Rot. Bonds7

About [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-benzoylbenzoate

[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-benzoylbenzoate (PubChem CID 42976669) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-benzoylbenzoate.

Molecular Properties

Compound Name[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-benzoylbenzoate
PubChem CID42976669
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-benzoylbenzoate
SMILESCC(C)C(C)NC(=O)COC(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C21H23NO4/c1-14(2)15(3)22-19(23)13-26-21(25)18-11-9-17(10-12-18)20(24)16-7-5-4-6-8-16/h4-12,14-15H,13H2,1-3H3,(H,22,23)
InChIKeyOPZCIZXBYOZJDX-UHFFFAOYSA-N
XLogP3.24
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2640140
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2640139
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2645554
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 2647035
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8985566
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 46793074
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 2645754
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2652498
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate
CID 2640474
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-benzoylbenzoate
CID 7211481
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 2662988
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate
CID 46818823

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-benzoylbenzoate?
The IUPAC name of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-benzoylbenzoate (CID 42976669) is [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-benzoylbenzoate.
What is the SMILES notation for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-benzoylbenzoate?
The canonical SMILES for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-benzoylbenzoate is CC(C)C(C)NC(=O)COC(=O)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-benzoylbenzoate?
The InChIKey is OPZCIZXBYOZJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-14(2)15(3)22-19(23)13-26-21(25)18-11-9-17(10-12-18)20(24)16-7-5-4-6-8-16/h4-12,14-15H,13H2,1-3H3,(H,22,23).
What are the key properties of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-benzoylbenzoate?
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-benzoylbenzoate has a molecular weight of 353.42 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-benzoylbenzoate is sourced from PubChem (CID 42976669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).