[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate

C21H22N2O6 — CID 46514008

IUPAC[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate
SMILESCC(=O)c1ccc(OCCC(=O)OC(C)C(=O)Nc2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C21H22N2O6/c1-13(24)15-5-9-18(10-6-15)28-12-11-19(25)29-14(2)21(27)23-17-7-3-16(4-8-17)20(22)26/h3-10,14H,11-12H2,1-2H3,(H2,22,26)(H,23,27)
InChIKeyPHSSQAQIHVTHRX-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.33
Rot. Bonds9

About [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate

[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate (PubChem CID 46514008) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate.

Molecular Properties

Compound Name[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate
PubChem CID46514008
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate
SMILESCC(=O)c1ccc(OCCC(=O)OC(C)C(=O)Nc2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C21H22N2O6/c1-13(24)15-5-9-18(10-6-15)28-12-11-19(25)29-14(2)21(27)23-17-7-3-16(4-8-17)20(22)26/h3-10,14H,11-12H2,1-2H3,(H2,22,26)(H,23,27)
InChIKeyPHSSQAQIHVTHRX-UHFFFAOYSA-N
XLogP2.33
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate with MolForge

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Related Compounds

[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 55316402
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(4-tert-butylphenoxy)butanoate
CID 7147575
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 7185654
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate
CID 7840308
[(2S)-1-anilino-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 9139840
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-ethoxyphenoxy)propanoate
CID 16535238
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 42966115
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751736
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751738
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 7855111
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate
CID 46513922
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-tert-butylphenoxy)propanoate
CID 7855940

Frequently Asked Questions

What is the IUPAC name of [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate?
The IUPAC name of [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate (CID 46514008) is [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate.
What is the SMILES notation for [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate?
The canonical SMILES for [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate is CC(=O)c1ccc(OCCC(=O)OC(C)C(=O)Nc2ccc(C(N)=O)cc2)cc1.
What is the InChIKey of [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate?
The InChIKey is PHSSQAQIHVTHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-13(24)15-5-9-18(10-6-15)28-12-11-19(25)29-14(2)21(27)23-17-7-3-16(4-8-17)20(22)26/h3-10,14H,11-12H2,1-2H3,(H2,22,26)(H,23,27).
What are the key properties of [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate?
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate has a molecular weight of 398.42 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate is sourced from PubChem (CID 46514008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).