[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate

C21H23N3O6 — CID 43015349

IUPAC[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2cc(NC(C)=O)cc(NC(C)=O)c2)cc1
InChIInChI=1S/C21H23N3O6/c1-12(20(27)24-16-5-7-19(29-4)8-6-16)30-21(28)15-9-17(22-13(2)25)11-18(10-15)23-14(3)26/h5-12H,1-4H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyJKOKSLLOHIGLAN-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.80
Rot. Bonds7

About [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate

[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate (PubChem CID 43015349) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate.

Molecular Properties

Compound Name[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
PubChem CID43015349
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2cc(NC(C)=O)cc(NC(C)=O)c2)cc1
InChIInChI=1S/C21H23N3O6/c1-12(20(27)24-16-5-7-19(29-4)8-6-16)30-21(28)15-9-17(22-13(2)25)11-18(10-15)23-14(3)26/h5-12H,1-4H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyJKOKSLLOHIGLAN-UHFFFAOYSA-N
XLogP2.80
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 2365218
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 41323985
[(2R)-1-anilino-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 26002721
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7709562
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 7709476
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732506
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate
CID 4570787
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842363
[1-(4-ethylanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 3522399
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2099281
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7887625
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 7193006

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate?
The IUPAC name of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate (CID 43015349) is [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate.
What is the SMILES notation for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate?
The canonical SMILES for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate is COc1ccc(NC(=O)C(C)OC(=O)c2cc(NC(C)=O)cc(NC(C)=O)c2)cc1.
What is the InChIKey of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate?
The InChIKey is JKOKSLLOHIGLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-12(20(27)24-16-5-7-19(29-4)8-6-16)30-21(28)15-9-17(22-13(2)25)11-18(10-15)23-14(3)26/h5-12H,1-4H3,(H,22,25)(H,23,26)(H,24,27).
What are the key properties of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate?
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate has a molecular weight of 413.43 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate is sourced from PubChem (CID 43015349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).