2-(3-bromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid

C13H16BrNO4 — CID 23053026

IUPAC2-(3-bromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid
SMILESCCOC(=O)CCN(CC(=O)O)c1cccc(Br)c1
InChIInChI=1S/C13H16BrNO4/c1-2-19-13(18)6-7-15(9-12(16)17)11-5-3-4-10(14)8-11/h3-5,8H,2,6-7,9H2,1H3,(H,16,17)
InChIKeyKPTQFMTZMKXKLP-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.29
Rot. Bonds7

About 2-(3-bromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid

2-(3-bromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid (PubChem CID 23053026) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 2-(3-bromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid.

Molecular Properties

Compound Name2-(3-bromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid
PubChem CID23053026
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name2-(3-bromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid
SMILESCCOC(=O)CCN(CC(=O)O)c1cccc(Br)c1
InChIInChI=1S/C13H16BrNO4/c1-2-19-13(18)6-7-15(9-12(16)17)11-5-3-4-10(14)8-11/h3-5,8H,2,6-7,9H2,1H3,(H,16,17)
InChIKeyKPTQFMTZMKXKLP-UHFFFAOYSA-N
XLogP2.29
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid
CID 23052891
2-(3,4-dibromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid
CID 23053150
2-(3,4,5-tribromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid
CID 23052904
2-(N-(3-ethoxy-3-oxopropyl)-3,4-dimethylanilino)acetic acid
CID 23053111
2-(N-(3-ethoxy-3-oxopropyl)-2,3-difluoroanilino)acetic acid
CID 23052753
4-(3-bromo-N-propylanilino)butanoic acid
CID 100519019
2-(N-(3-methoxy-3-oxopropyl)anilino)acetic acid
CID 71150881
2-(3-methyl-N-propylanilino)acetic acid
CID 83559836
ethyl N-(3-bromophenyl)-N-carbamoylcarbamate
CID 3054380
ethyl 2-(N-(3-amino-3-sulfanylidenepropyl)anilino)acetate
CID 24702026
ethyl 4-(3-bromoanilino)butanoate
CID 67442615
ethyl 3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoate
CID 118139434

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid?
The IUPAC name of 2-(3-bromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid (CID 23053026) is 2-(3-bromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid.
What is the SMILES notation for 2-(3-bromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid?
The canonical SMILES for 2-(3-bromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid is CCOC(=O)CCN(CC(=O)O)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid?
The InChIKey is KPTQFMTZMKXKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-2-19-13(18)6-7-15(9-12(16)17)11-5-3-4-10(14)8-11/h3-5,8H,2,6-7,9H2,1H3,(H,16,17).
What are the key properties of 2-(3-bromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid?
2-(3-bromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid has a molecular weight of 330.18 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid is sourced from PubChem (CID 23053026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).