2-[(4-bromo-2,5-dimethylbenzoyl)-(2-methoxyethyl)amino]acetic acid

C14H18BrNO4 — CID 120516157

IUPAC2-[(4-bromo-2,5-dimethylbenzoyl)-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)c1cc(C)c(Br)cc1C
InChIInChI=1S/C14H18BrNO4/c1-9-7-12(15)10(2)6-11(9)14(19)16(4-5-20-3)8-13(17)18/h6-7H,4-5,8H2,1-3H3,(H,17,18)
InChIKeyKWXIYTTUQPQXIE-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.24
Rot. Bonds6

About 2-[(4-bromo-2,5-dimethylbenzoyl)-(2-methoxyethyl)amino]acetic acid

2-[(4-bromo-2,5-dimethylbenzoyl)-(2-methoxyethyl)amino]acetic acid (PubChem CID 120516157) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-[(4-bromo-2,5-dimethylbenzoyl)-(2-methoxyethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-2,5-dimethylbenzoyl)-(2-methoxyethyl)amino]acetic acid
PubChem CID120516157
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name2-[(4-bromo-2,5-dimethylbenzoyl)-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)c1cc(C)c(Br)cc1C
InChIInChI=1S/C14H18BrNO4/c1-9-7-12(15)10(2)6-11(9)14(19)16(4-5-20-3)8-13(17)18/h6-7H,4-5,8H2,1-3H3,(H,17,18)
InChIKeyKWXIYTTUQPQXIE-UHFFFAOYSA-N
XLogP2.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-methoxyethyl-(4-methyl-1H-pyrrole-3-carbonyl)amino]acetic acid
CID 119189517
2-[(3-bromopyridine-4-carbonyl)-(2-methoxyethyl)amino]acetic acid
CID 120516189
2-[(3-bromo-2-fluorobenzoyl)-(2-methoxyethyl)amino]acetic acid
CID 107949094
2-[(4,5-dibromothiophene-2-carbonyl)-(2-methoxyethyl)amino]acetic acid
CID 54969488
2-[2-methoxyethyl-(4-methylbenzoyl)amino]acetic acid
CID 54969089
4-bromo-N,N-bis(2-methoxyethyl)-3-methylbenzamide
CID 112705653
2-[(3-ethyl-6-methylpyridazine-4-carbonyl)-(2-methoxyethyl)amino]acetic acid
CID 104669556
4-bromo-N-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)-3-methylbenzamide
CID 115770617
2-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)-(2-methoxyethyl)amino]acetic acid
CID 119189738
2-[(4-acetylbenzoyl)-(2-methoxyethyl)amino]acetic acid
CID 119188945
2-[(4,5-dimethylthiophene-2-carbonyl)-(2-methoxyethyl)amino]acetic acid
CID 54969489
2-[(4-chloro-2,5-difluorobenzoyl)-(2-methoxyethyl)amino]acetic acid
CID 82782990

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2,5-dimethylbenzoyl)-(2-methoxyethyl)amino]acetic acid?
The IUPAC name of 2-[(4-bromo-2,5-dimethylbenzoyl)-(2-methoxyethyl)amino]acetic acid (CID 120516157) is 2-[(4-bromo-2,5-dimethylbenzoyl)-(2-methoxyethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-2,5-dimethylbenzoyl)-(2-methoxyethyl)amino]acetic acid?
The canonical SMILES for 2-[(4-bromo-2,5-dimethylbenzoyl)-(2-methoxyethyl)amino]acetic acid is COCCN(CC(=O)O)C(=O)c1cc(C)c(Br)cc1C.
What is the InChIKey of 2-[(4-bromo-2,5-dimethylbenzoyl)-(2-methoxyethyl)amino]acetic acid?
The InChIKey is KWXIYTTUQPQXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-9-7-12(15)10(2)6-11(9)14(19)16(4-5-20-3)8-13(17)18/h6-7H,4-5,8H2,1-3H3,(H,17,18).
What are the key properties of 2-[(4-bromo-2,5-dimethylbenzoyl)-(2-methoxyethyl)amino]acetic acid?
2-[(4-bromo-2,5-dimethylbenzoyl)-(2-methoxyethyl)amino]acetic acid has a molecular weight of 344.21 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2,5-dimethylbenzoyl)-(2-methoxyethyl)amino]acetic acid is sourced from PubChem (CID 120516157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).