[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-ethylbenzoate

C15H21NO3 — CID 46810309

IUPAC[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OC(C)C(=O)NC(C)C)cc1
InChIInChI=1S/C15H21NO3/c1-5-12-6-8-13(9-7-12)15(18)19-11(4)14(17)16-10(2)3/h6-11H,5H2,1-4H3,(H,16,17)
InChIKeySQTTYZSNBDWTCJ-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.32
Rot. Bonds5

About [1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-ethylbenzoate

[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-ethylbenzoate (PubChem CID 46810309) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is [1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-ethylbenzoate.

Molecular Properties

Compound Name[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-ethylbenzoate
PubChem CID46810309
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OC(C)C(=O)NC(C)C)cc1
InChIInChI=1S/C15H21NO3/c1-5-12-6-8-13(9-7-12)15(18)19-11(4)14(17)16-10(2)3/h6-11H,5H2,1-4H3,(H,16,17)
InChIKeySQTTYZSNBDWTCJ-UHFFFAOYSA-N
XLogP2.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-cyanobenzoate
CID 46810093
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-phenylmethoxybenzoate
CID 46810938
4-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239598
propan-2-yl 4-ethylbenzoate
CID 583760
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7775657
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 11920859
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3,4-dichlorobenzoate
CID 9487944
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985418
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949828
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7364710
[1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514558
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-ethylbenzoate
CID 7775654

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-ethylbenzoate?
The IUPAC name of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-ethylbenzoate (CID 46810309) is [1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-ethylbenzoate.
What is the SMILES notation for [1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-ethylbenzoate?
The canonical SMILES for [1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-ethylbenzoate is CCc1ccc(C(=O)OC(C)C(=O)NC(C)C)cc1.
What is the InChIKey of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-ethylbenzoate?
The InChIKey is SQTTYZSNBDWTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-5-12-6-8-13(9-7-12)15(18)19-11(4)14(17)16-10(2)3/h6-11H,5H2,1-4H3,(H,16,17).
What are the key properties of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-ethylbenzoate?
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-ethylbenzoate has a molecular weight of 263.34 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-ethylbenzoate is sourced from PubChem (CID 46810309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).