[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate

C22H22N2O5 — CID 8985013

IUPAC[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)COC(=O)Cc2noc3ccccc23)cc1
InChIInChI=1S/C22H22N2O5/c1-22(2,3)21(27)23-15-10-8-14(9-11-15)18(25)13-28-20(26)12-17-16-6-4-5-7-19(16)29-24-17/h4-11H,12-13H2,1-3H3,(H,23,27)
InChIKeyVTAVMCRIQNJJAF-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.78
Rot. Bonds6

About [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate

[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate (PubChem CID 8985013) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
PubChem CID8985013
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)COC(=O)Cc2noc3ccccc23)cc1
InChIInChI=1S/C22H22N2O5/c1-22(2,3)21(27)23-15-10-8-14(9-11-15)18(25)13-28-20(26)12-17-16-6-4-5-7-19(16)29-24-17/h4-11H,12-13H2,1-3H3,(H,23,27)
InChIKeyVTAVMCRIQNJJAF-UHFFFAOYSA-N
XLogP3.78
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate with MolForge

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Related Compounds

[2-(4-tert-butylphenyl)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8983462
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8985766
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8982857
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984522
[4-(phenylcarbamoyl)phenyl]methyl 2-(1,2-benzoxazol-3-yl)acetate
CID 8985206
[2-(2-methoxyanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8982841
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8985512
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7432363
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7432871
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8982732
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984491
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 41403659

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate?
The IUPAC name of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate (CID 8985013) is [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate.
What is the SMILES notation for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate?
The canonical SMILES for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate is CC(C)(C)C(=O)Nc1ccc(C(=O)COC(=O)Cc2noc3ccccc23)cc1.
What is the InChIKey of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate?
The InChIKey is VTAVMCRIQNJJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-22(2,3)21(27)23-15-10-8-14(9-11-15)18(25)13-28-20(26)12-17-16-6-4-5-7-19(16)29-24-17/h4-11H,12-13H2,1-3H3,(H,23,27).
What are the key properties of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate?
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate has a molecular weight of 394.43 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate is sourced from PubChem (CID 8985013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).