2-[2-(2-benzoyl-4-bromophenoxy)ethyl-methylamino]acetic acid

C18H18BrNO4 — CID 86079237

IUPAC2-[2-(2-benzoyl-4-bromophenoxy)ethyl-methylamino]acetic acid
SMILESCN(CCOc1ccc(Br)cc1C(=O)c1ccccc1)CC(=O)O
InChIInChI=1S/C18H18BrNO4/c1-20(12-17(21)22)9-10-24-16-8-7-14(19)11-15(16)18(23)13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H,21,22)
InChIKeyMYRQHHIWDJXHNX-UHFFFAOYSA-N
MW392.25 g/mol
LogP3.08
Rot. Bonds8

About 2-[2-(2-benzoyl-4-bromophenoxy)ethyl-methylamino]acetic acid

2-[2-(2-benzoyl-4-bromophenoxy)ethyl-methylamino]acetic acid (PubChem CID 86079237) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is 2-[2-(2-benzoyl-4-bromophenoxy)ethyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(2-benzoyl-4-bromophenoxy)ethyl-methylamino]acetic acid
PubChem CID86079237
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Name2-[2-(2-benzoyl-4-bromophenoxy)ethyl-methylamino]acetic acid
SMILESCN(CCOc1ccc(Br)cc1C(=O)c1ccccc1)CC(=O)O
InChIInChI=1S/C18H18BrNO4/c1-20(12-17(21)22)9-10-24-16-8-7-14(19)11-15(16)18(23)13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H,21,22)
InChIKeyMYRQHHIWDJXHNX-UHFFFAOYSA-N
XLogP3.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3-bromophenoxy)ethyl-methylamino]acetic acid
CID 43442338
2-[methyl(2-phenoxyethyl)amino]acetic acid;hydrochloride
CID 170904752
N'-benzoyl-5-bromo-2-(2-methoxyethoxy)benzohydrazide
CID 17357395
5-bromo-2-[3-(dimethylamino)-3-oxopropoxy]benzoic acid
CID 54879103
[5-bromo-2-[3-(dimethylamino)propylamino]phenyl]-phenylmethanone
CID 154392827
5-bromo-2-(2-phenylethoxy)benzoic acid
CID 16641240
(5-bromo-2-ethoxyphenyl)-(3-chlorophenyl)methanone
CID 43311306
N-benzyl-N-[2-[benzyl-[5-bromo-2-(2-phenylethoxy)benzoyl]amino]ethyl]-5-bromo-2-(2-phenylethoxy)benzamide
CID 17046888
5-bromo-2-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 20992605
2-[4-[3-(2-benzoyl-4-bromophenoxy)butoxy]phenoxy]propanoic acid
CID 143007335
2-[2-[4-(2,5-dimethylphenyl)-2-(thiophene-2-carbonyl)phenoxy]ethyl-methylamino]acetic acid
CID 154457318
4-(2-benzoyl-4-chlorophenoxy)butanoic acid
CID 11522599

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-benzoyl-4-bromophenoxy)ethyl-methylamino]acetic acid?
The IUPAC name of 2-[2-(2-benzoyl-4-bromophenoxy)ethyl-methylamino]acetic acid (CID 86079237) is 2-[2-(2-benzoyl-4-bromophenoxy)ethyl-methylamino]acetic acid.
What is the SMILES notation for 2-[2-(2-benzoyl-4-bromophenoxy)ethyl-methylamino]acetic acid?
The canonical SMILES for 2-[2-(2-benzoyl-4-bromophenoxy)ethyl-methylamino]acetic acid is CN(CCOc1ccc(Br)cc1C(=O)c1ccccc1)CC(=O)O.
What is the InChIKey of 2-[2-(2-benzoyl-4-bromophenoxy)ethyl-methylamino]acetic acid?
The InChIKey is MYRQHHIWDJXHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-20(12-17(21)22)9-10-24-16-8-7-14(19)11-15(16)18(23)13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H,21,22).
What are the key properties of 2-[2-(2-benzoyl-4-bromophenoxy)ethyl-methylamino]acetic acid?
2-[2-(2-benzoyl-4-bromophenoxy)ethyl-methylamino]acetic acid has a molecular weight of 392.25 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-benzoyl-4-bromophenoxy)ethyl-methylamino]acetic acid is sourced from PubChem (CID 86079237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).