[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-butoxybenzoate

C27H29NO5 — CID 3259841

IUPAC[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OC(C(=O)Nc2ccccc2OCC)c2ccccc2)cc1
InChIInChI=1S/C27H29NO5/c1-3-5-19-32-22-17-15-21(16-18-22)27(30)33-25(20-11-7-6-8-12-20)26(29)28-23-13-9-10-14-24(23)31-4-2/h6-18,25H,3-5,19H2,1-2H3,(H,28,29)
InChIKeyAITWSBYFRIMUQY-UHFFFAOYSA-N
MW447.53 g/mol
LogP5.80
Rot. Bonds11

About [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-butoxybenzoate

[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-butoxybenzoate (PubChem CID 3259841) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-butoxybenzoate.

Molecular Properties

Compound Name[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-butoxybenzoate
PubChem CID3259841
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Name[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OC(C(=O)Nc2ccccc2OCC)c2ccccc2)cc1
InChIInChI=1S/C27H29NO5/c1-3-5-19-32-22-17-15-21(16-18-22)27(30)33-25(20-11-7-6-8-12-20)26(29)28-23-13-9-10-14-24(23)31-4-2/h6-18,25H,3-5,19H2,1-2H3,(H,28,29)
InChIKeyAITWSBYFRIMUQY-UHFFFAOYSA-N
XLogP5.80
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-methoxybenzoate
CID 7506876
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
CID 2537822
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-formylbenzoate
CID 2504162
[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate
CID 7587707
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(ethylsulfamoyl)benzoate
CID 55476256
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2669887
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 16507798
[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 30826254
4-[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethoxy]benzamide
CID 8607962
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
CID 2556486
[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2390960
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate
CID 18197155

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-butoxybenzoate?
The IUPAC name of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-butoxybenzoate (CID 3259841) is [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-butoxybenzoate.
What is the SMILES notation for [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-butoxybenzoate?
The canonical SMILES for [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)OC(C(=O)Nc2ccccc2OCC)c2ccccc2)cc1.
What is the InChIKey of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-butoxybenzoate?
The InChIKey is AITWSBYFRIMUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO5/c1-3-5-19-32-22-17-15-21(16-18-22)27(30)33-25(20-11-7-6-8-12-20)26(29)28-23-13-9-10-14-24(23)31-4-2/h6-18,25H,3-5,19H2,1-2H3,(H,28,29).
What are the key properties of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-butoxybenzoate?
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-butoxybenzoate has a molecular weight of 447.53 g/mol, XLogP of 5.80, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-butoxybenzoate is sourced from PubChem (CID 3259841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).