[1-(benzylamino)-1-oxobutan-2-yl] 2-(4-propanoylphenoxy)acetate

C22H25NO5 — CID 24557637

IUPAC[1-(benzylamino)-1-oxobutan-2-yl] 2-(4-propanoylphenoxy)acetate
SMILESCCC(=O)c1ccc(OCC(=O)OC(CC)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C22H25NO5/c1-3-19(24)17-10-12-18(13-11-17)27-15-21(25)28-20(4-2)22(26)23-14-16-8-6-5-7-9-16/h5-13,20H,3-4,14-15H2,1-2H3,(H,23,26)
InChIKeyUVAOOHHWMWUAIZ-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.30
Rot. Bonds10

About [1-(benzylamino)-1-oxobutan-2-yl] 2-(4-propanoylphenoxy)acetate

[1-(benzylamino)-1-oxobutan-2-yl] 2-(4-propanoylphenoxy)acetate (PubChem CID 24557637) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is [1-(benzylamino)-1-oxobutan-2-yl] 2-(4-propanoylphenoxy)acetate.

Molecular Properties

Compound Name[1-(benzylamino)-1-oxobutan-2-yl] 2-(4-propanoylphenoxy)acetate
PubChem CID24557637
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name[1-(benzylamino)-1-oxobutan-2-yl] 2-(4-propanoylphenoxy)acetate
SMILESCCC(=O)c1ccc(OCC(=O)OC(CC)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C22H25NO5/c1-3-19(24)17-10-12-18(13-11-17)27-15-21(25)28-20(4-2)22(26)23-14-16-8-6-5-7-9-16/h5-13,20H,3-4,14-15H2,1-2H3,(H,23,26)
InChIKeyUVAOOHHWMWUAIZ-UHFFFAOYSA-N
XLogP3.30
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(benzylamino)-1-oxobutan-2-yl] 2-(2-methoxyphenoxy)acetate
CID 24557467
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598174
[1-(benzylamino)-1-oxobutan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 24557428
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(4-phenylmethoxyphenoxy)acetate
CID 7839751
(1-oxo-1-phenylpropan-2-yl) 2-(4-propanoylphenoxy)acetate
CID 55318248
N-benzyl-2-(4-chlorophenoxy)butanamide
CID 13232190
4-[(2-phenoxybutanoylamino)methyl]benzoic acid
CID 17171934
N-benzyl-2-(3-methoxyphenoxy)butanamide
CID 13206446
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-phenoxyacetate
CID 7696924
N-[(4-ethoxyphenyl)methyl]-2-(4-ethylphenoxy)butanamide
CID 53288894
2-phenoxy-N-[(4-propan-2-yloxyphenyl)methyl]butanamide
CID 43911069
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 9326463

Frequently Asked Questions

What is the IUPAC name of [1-(benzylamino)-1-oxobutan-2-yl] 2-(4-propanoylphenoxy)acetate?
The IUPAC name of [1-(benzylamino)-1-oxobutan-2-yl] 2-(4-propanoylphenoxy)acetate (CID 24557637) is [1-(benzylamino)-1-oxobutan-2-yl] 2-(4-propanoylphenoxy)acetate.
What is the SMILES notation for [1-(benzylamino)-1-oxobutan-2-yl] 2-(4-propanoylphenoxy)acetate?
The canonical SMILES for [1-(benzylamino)-1-oxobutan-2-yl] 2-(4-propanoylphenoxy)acetate is CCC(=O)c1ccc(OCC(=O)OC(CC)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of [1-(benzylamino)-1-oxobutan-2-yl] 2-(4-propanoylphenoxy)acetate?
The InChIKey is UVAOOHHWMWUAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-3-19(24)17-10-12-18(13-11-17)27-15-21(25)28-20(4-2)22(26)23-14-16-8-6-5-7-9-16/h5-13,20H,3-4,14-15H2,1-2H3,(H,23,26).
What are the key properties of [1-(benzylamino)-1-oxobutan-2-yl] 2-(4-propanoylphenoxy)acetate?
[1-(benzylamino)-1-oxobutan-2-yl] 2-(4-propanoylphenoxy)acetate has a molecular weight of 383.44 g/mol, XLogP of 3.30, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzylamino)-1-oxobutan-2-yl] 2-(4-propanoylphenoxy)acetate is sourced from PubChem (CID 24557637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).