[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-acetamidobenzoate

C22H26N2O4 — CID 16520835

IUPAC[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OC(C)C(=O)Nc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H26N2O4/c1-14(20(26)24-19-12-8-17(9-13-19)22(3,4)5)28-21(27)16-6-10-18(11-7-16)23-15(2)25/h6-14H,1-5H3,(H,23,25)(H,24,26)
InChIKeyUQVAIFWAWLYGBG-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.13
Rot. Bonds5

About [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-acetamidobenzoate

[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-acetamidobenzoate (PubChem CID 16520835) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-acetamidobenzoate.

Molecular Properties

Compound Name[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-acetamidobenzoate
PubChem CID16520835
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OC(C)C(=O)Nc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H26N2O4/c1-14(20(26)24-19-12-8-17(9-13-19)22(3,4)5)28-21(27)16-6-10-18(11-7-16)23-15(2)25/h6-14H,1-5H3,(H,23,25)(H,24,26)
InChIKeyUQVAIFWAWLYGBG-UHFFFAOYSA-N
XLogP4.13
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-acetamidobenzoate with MolForge

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Related Compounds

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838301
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7969054
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7478239
[(2S)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 51903892
propan-2-yl 4-[2-(4-tert-butylphenoxy)propanoylamino]benzoate
CID 19203456
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 7193006
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838434
[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16527418
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 4-acetamidobenzoate
CID 3520377
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 7838042
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949676
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-ethylbenzoate
CID 7775654

Frequently Asked Questions

What is the IUPAC name of [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-acetamidobenzoate?
The IUPAC name of [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-acetamidobenzoate (CID 16520835) is [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-acetamidobenzoate.
What is the SMILES notation for [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-acetamidobenzoate?
The canonical SMILES for [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-acetamidobenzoate is CC(=O)Nc1ccc(C(=O)OC(C)C(=O)Nc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-acetamidobenzoate?
The InChIKey is UQVAIFWAWLYGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-14(20(26)24-19-12-8-17(9-13-19)22(3,4)5)28-21(27)16-6-10-18(11-7-16)23-15(2)25/h6-14H,1-5H3,(H,23,25)(H,24,26).
What are the key properties of [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-acetamidobenzoate?
[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-acetamidobenzoate has a molecular weight of 382.46 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-acetamidobenzoate is sourced from PubChem (CID 16520835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).