[2-(N-ethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate

C18H18BrNO4 — CID 2531067

IUPAC[2-(N-ethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCCN(C(=O)COC(=O)c1cc(OC)ccc1Br)c1ccccc1
InChIInChI=1S/C18H18BrNO4/c1-3-20(13-7-5-4-6-8-13)17(21)12-24-18(22)15-11-14(23-2)9-10-16(15)19/h4-11H,3,12H2,1-2H3
InChIKeyFDVQBBQKLIDLNU-UHFFFAOYSA-N
MW392.25 g/mol
LogP3.67
Rot. Bonds6

About [2-(N-ethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate

[2-(N-ethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate (PubChem CID 2531067) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is [2-(N-ethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate.

Molecular Properties

Compound Name[2-(N-ethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
PubChem CID2531067
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Name[2-(N-ethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCCN(C(=O)COC(=O)c1cc(OC)ccc1Br)c1ccccc1
InChIInChI=1S/C18H18BrNO4/c1-3-20(13-7-5-4-6-8-13)17(21)12-24-18(22)15-11-14(23-2)9-10-16(15)19/h4-11H,3,12H2,1-2H3
InChIKeyFDVQBBQKLIDLNU-UHFFFAOYSA-N
XLogP3.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-bromo-5-methoxybenzoate
CID 43389585
N-ethyl-2-(4-methoxyphenoxy)-N-phenylacetamide
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[2-(N-ethylanilino)-2-oxoethyl] naphthalene-2-carboxylate
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CID 2524308
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 3272637
2-amino-N-ethyl-4-methoxy-N-phenylbenzamide
CID 115412453
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531023
[2-(2-methylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530890
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 46607077
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CID 2530910

Frequently Asked Questions

What is the IUPAC name of [2-(N-ethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The IUPAC name of [2-(N-ethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate (CID 2531067) is [2-(N-ethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate.
What is the SMILES notation for [2-(N-ethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The canonical SMILES for [2-(N-ethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate is CCN(C(=O)COC(=O)c1cc(OC)ccc1Br)c1ccccc1.
What is the InChIKey of [2-(N-ethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The InChIKey is FDVQBBQKLIDLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-3-20(13-7-5-4-6-8-13)17(21)12-24-18(22)15-11-14(23-2)9-10-16(15)19/h4-11H,3,12H2,1-2H3.
What are the key properties of [2-(N-ethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
[2-(N-ethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate has a molecular weight of 392.25 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-ethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate is sourced from PubChem (CID 2531067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).