[2-(4-ethylanilino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate

C20H22BrNO5 — CID 18273018

IUPAC[2-(4-ethylanilino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)Nc2ccc(CC)cc2)cc(Br)c1OC
InChIInChI=1S/C20H22BrNO5/c1-4-13-6-8-15(9-7-13)22-18(23)12-27-20(24)14-10-16(21)19(25-3)17(11-14)26-5-2/h6-11H,4-5,12H2,1-3H3,(H,22,23)
InChIKeyIXZHTLGNZZWWEK-UHFFFAOYSA-N
MW436.30 g/mol
LogP4.21
Rot. Bonds8

About [2-(4-ethylanilino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate

[2-(4-ethylanilino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate (PubChem CID 18273018) has the molecular formula C20H22BrNO5 and a molecular weight of 436.30 g/mol. Its IUPAC name is [2-(4-ethylanilino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(4-ethylanilino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate
PubChem CID18273018
Molecular FormulaC20H22BrNO5
Molecular Weight436.30 g/mol
Exact Mass435.07
IUPAC Name[2-(4-ethylanilino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)Nc2ccc(CC)cc2)cc(Br)c1OC
InChIInChI=1S/C20H22BrNO5/c1-4-13-6-8-15(9-7-13)22-18(23)12-27-20(24)14-10-16(21)19(25-3)17(11-14)26-5-2/h6-11H,4-5,12H2,1-3H3,(H,22,23)
InChIKeyIXZHTLGNZZWWEK-UHFFFAOYSA-N
XLogP4.21
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.30
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-anilino-2-oxoethyl) 3-bromo-5-ethoxy-4-methoxybenzoate
CID 7557961
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 30031761
3-bromo-4,5-diethoxy-N-(4-ethylphenyl)benzamide
CID 3960539
[2-(cyclopropylamino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate
CID 7837372
[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate
CID 7557938
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 35863446
2-(2-bromo-6-ethoxy-4-formylphenoxy)-N-(4-ethylphenyl)acetamide
CID 17201814
2-(4-methoxyphenyl)ethyl 3-bromo-5-ethoxy-4-methoxybenzoate
CID 7899106
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 31188010
[2-(methylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8634729
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-ethylbenzoate
CID 2607173
[2-(4-ethoxyanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558714

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylanilino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate?
The IUPAC name of [2-(4-ethylanilino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate (CID 18273018) is [2-(4-ethylanilino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate.
What is the SMILES notation for [2-(4-ethylanilino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate?
The canonical SMILES for [2-(4-ethylanilino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate is CCOc1cc(C(=O)OCC(=O)Nc2ccc(CC)cc2)cc(Br)c1OC.
What is the InChIKey of [2-(4-ethylanilino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate?
The InChIKey is IXZHTLGNZZWWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO5/c1-4-13-6-8-15(9-7-13)22-18(23)12-27-20(24)14-10-16(21)19(25-3)17(11-14)26-5-2/h6-11H,4-5,12H2,1-3H3,(H,22,23).
What are the key properties of [2-(4-ethylanilino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate?
[2-(4-ethylanilino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate has a molecular weight of 436.30 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylanilino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate is sourced from PubChem (CID 18273018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).