2-[2-(2-bromo-4-carbamoylanilino)ethoxy]acetic acid

C11H13BrN2O4 — CID 82797047

IUPAC2-[2-(2-bromo-4-carbamoylanilino)ethoxy]acetic acid
SMILESNC(=O)c1ccc(NCCOCC(=O)O)c(Br)c1
InChIInChI=1S/C11H13BrN2O4/c12-8-5-7(11(13)17)1-2-9(8)14-3-4-18-6-10(15)16/h1-2,5,14H,3-4,6H2,(H2,13,17)(H,15,16)
InChIKeyXJQSNQOKIQCJMF-UHFFFAOYSA-N
MW317.14 g/mol
LogP1.06
Rot. Bonds7

About 2-[2-(2-bromo-4-carbamoylanilino)ethoxy]acetic acid

2-[2-(2-bromo-4-carbamoylanilino)ethoxy]acetic acid (PubChem CID 82797047) has the molecular formula C11H13BrN2O4 and a molecular weight of 317.14 g/mol. Its IUPAC name is 2-[2-(2-bromo-4-carbamoylanilino)ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(2-bromo-4-carbamoylanilino)ethoxy]acetic acid
PubChem CID82797047
Molecular FormulaC11H13BrN2O4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC Name2-[2-(2-bromo-4-carbamoylanilino)ethoxy]acetic acid
SMILESNC(=O)c1ccc(NCCOCC(=O)O)c(Br)c1
InChIInChI=1S/C11H13BrN2O4/c12-8-5-7(11(13)17)1-2-9(8)14-3-4-18-6-10(15)16/h1-2,5,14H,3-4,6H2,(H2,13,17)(H,15,16)
InChIKeyXJQSNQOKIQCJMF-UHFFFAOYSA-N
XLogP1.06
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(2-bromo-4-carbamoylanilino)hexanoic acid
CID 82796914
2-[2-[(3-carbamoylbenzoyl)amino]ethoxy]acetic acid
CID 79457804
2-[2-(2-fluoro-4-sulfamoylanilino)ethoxy]acetic acid
CID 79457668
2-[2-[(4-carbamoylphenyl)carbamoylamino]ethoxy]acetic acid
CID 79463712
3-bromo-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]benzamide
CID 107489144
3-bromo-4-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzamide
CID 104973102
2-[2-[5-bromo-2-(trifluoromethyl)anilino]ethoxy]acetic acid
CID 107285600
3-bromo-4-(3-piperazin-1-ylpropylamino)benzamide
CID 82810071
3-(2-bromo-4-carbamothioylanilino)propanamide
CID 82804027
2-[2-(2-anilinoethoxy)ethoxy]acetic acid
CID 101429259
ethyl 2-[2-(2-bromo-4-cyanoanilino)ethoxy]acetate
CID 107791384
4-amino-3-(2-prop-2-enoxyethylamino)benzamide
CID 114264610

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromo-4-carbamoylanilino)ethoxy]acetic acid?
The IUPAC name of 2-[2-(2-bromo-4-carbamoylanilino)ethoxy]acetic acid (CID 82797047) is 2-[2-(2-bromo-4-carbamoylanilino)ethoxy]acetic acid.
What is the SMILES notation for 2-[2-(2-bromo-4-carbamoylanilino)ethoxy]acetic acid?
The canonical SMILES for 2-[2-(2-bromo-4-carbamoylanilino)ethoxy]acetic acid is NC(=O)c1ccc(NCCOCC(=O)O)c(Br)c1.
What is the InChIKey of 2-[2-(2-bromo-4-carbamoylanilino)ethoxy]acetic acid?
The InChIKey is XJQSNQOKIQCJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4/c12-8-5-7(11(13)17)1-2-9(8)14-3-4-18-6-10(15)16/h1-2,5,14H,3-4,6H2,(H2,13,17)(H,15,16).
What are the key properties of 2-[2-(2-bromo-4-carbamoylanilino)ethoxy]acetic acid?
2-[2-(2-bromo-4-carbamoylanilino)ethoxy]acetic acid has a molecular weight of 317.14 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromo-4-carbamoylanilino)ethoxy]acetic acid is sourced from PubChem (CID 82797047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).