[2-(4-acetamidoanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C22H25N3O6 — CID 27803985

IUPAC[2-(4-acetamidoanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C22H25N3O6/c1-14(26)23-16-8-10-17(11-9-16)24-19(27)13-30-20(28)15-6-5-7-18(12-15)25-21(29)31-22(2,3)4/h5-12H,13H2,1-4H3,(H,23,26)(H,24,27)(H,25,29)
InChIKeyOKHVLEWWXGRSCB-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.79
Rot. Bonds6

About [2-(4-acetamidoanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

[2-(4-acetamidoanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 27803985) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is [2-(4-acetamidoanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Name[2-(4-acetamidoanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID27803985
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC Name[2-(4-acetamidoanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C22H25N3O6/c1-14(26)23-16-8-10-17(11-9-16)24-19(27)13-30-20(28)15-6-5-7-18(12-15)25-21(29)31-22(2,3)4/h5-12H,13H2,1-4H3,(H,23,26)(H,24,27)(H,25,29)
InChIKeyOKHVLEWWXGRSCB-UHFFFAOYSA-N
XLogP3.79
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-(4-acetamidoanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate with MolForge

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Related Compounds

[2-(3-acetylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520707
[2-(4-acetamidophenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520958
[2-(4-acetamidoanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582447
[2-(3-chloroanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520717
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 27804161
[2-(4-carbamoylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582351
[2-(3-acetylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582150
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520728
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 27803967
[2-(4-methoxyanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582238
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8521030
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582184

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 27803985) is [2-(4-acetamidoanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for [2-(4-acetamidoanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for [2-(4-acetamidoanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is CC(=O)Nc1ccc(NC(=O)COC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)cc1.
What is the InChIKey of [2-(4-acetamidoanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is OKHVLEWWXGRSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6/c1-14(26)23-16-8-10-17(11-9-16)24-19(27)13-30-20(28)15-6-5-7-18(12-15)25-21(29)31-22(2,3)4/h5-12H,13H2,1-4H3,(H,23,26)(H,24,27)(H,25,29).
What are the key properties of [2-(4-acetamidoanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
[2-(4-acetamidoanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 427.46 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidoanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 27803985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).