[1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

C21H22N2O5 — CID 46819770

IUPAC[1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCCc1ccc(NC(=O)C(C)OC(=O)CCn2c(=O)oc3ccccc32)cc1
InChIInChI=1S/C21H22N2O5/c1-3-15-8-10-16(11-9-15)22-20(25)14(2)27-19(24)12-13-23-17-6-4-5-7-18(17)28-21(23)26/h4-11,14H,3,12-13H2,1-2H3,(H,22,25)
InChIKeyZYPDEFZQPLKUMZ-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.12
Rot. Bonds7

About [1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

[1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (PubChem CID 46819770) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is [1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.

Molecular Properties

Compound Name[1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
PubChem CID46819770
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name[1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCCc1ccc(NC(=O)C(C)OC(=O)CCn2c(=O)oc3ccccc32)cc1
InChIInChI=1S/C21H22N2O5/c1-3-15-8-10-16(11-9-15)22-20(25)14(2)27-19(24)12-13-23-17-6-4-5-7-18(17)28-21(23)26/h4-11,14H,3,12-13H2,1-2H3,(H,22,25)
InChIKeyZYPDEFZQPLKUMZ-UHFFFAOYSA-N
XLogP3.12
TPSA90.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727649
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727796
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383536
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383564
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383541
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727357
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727538
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383560
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727671
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383544
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383528
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7400292

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The IUPAC name of [1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (CID 46819770) is [1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.
What is the SMILES notation for [1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The canonical SMILES for [1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is CCc1ccc(NC(=O)C(C)OC(=O)CCn2c(=O)oc3ccccc32)cc1.
What is the InChIKey of [1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The InChIKey is ZYPDEFZQPLKUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-3-15-8-10-16(11-9-15)22-20(25)14(2)27-19(24)12-13-23-17-6-4-5-7-18(17)28-21(23)26/h4-11,14H,3,12-13H2,1-2H3,(H,22,25).
What are the key properties of [1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
[1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate has a molecular weight of 382.42 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 46819770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).