2-(4-bromo-N-(3-ethoxy-3-oxopropyl)anilino)butanoic acid

C15H20BrNO4 — CID 67937167

IUPAC2-(4-bromo-N-(3-ethoxy-3-oxopropyl)anilino)butanoic acid
SMILESCCOC(=O)CCN(c1ccc(Br)cc1)C(CC)C(=O)O
InChIInChI=1S/C15H20BrNO4/c1-3-13(15(19)20)17(10-9-14(18)21-4-2)12-7-5-11(16)6-8-12/h5-8,13H,3-4,9-10H2,1-2H3,(H,19,20)
InChIKeyVLCZJTHCZFZKKC-UHFFFAOYSA-N
MW358.23 g/mol
LogP3.07
Rot. Bonds8

About 2-(4-bromo-N-(3-ethoxy-3-oxopropyl)anilino)butanoic acid

2-(4-bromo-N-(3-ethoxy-3-oxopropyl)anilino)butanoic acid (PubChem CID 67937167) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is 2-(4-bromo-N-(3-ethoxy-3-oxopropyl)anilino)butanoic acid.

Molecular Properties

Compound Name2-(4-bromo-N-(3-ethoxy-3-oxopropyl)anilino)butanoic acid
PubChem CID67937167
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Name2-(4-bromo-N-(3-ethoxy-3-oxopropyl)anilino)butanoic acid
SMILESCCOC(=O)CCN(c1ccc(Br)cc1)C(CC)C(=O)O
InChIInChI=1S/C15H20BrNO4/c1-3-13(15(19)20)17(10-9-14(18)21-4-2)12-7-5-11(16)6-8-12/h5-8,13H,3-4,9-10H2,1-2H3,(H,19,20)
InChIKeyVLCZJTHCZFZKKC-UHFFFAOYSA-N
XLogP3.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-N-(3-ethoxy-3-oxopropyl)anilino)butanoic acid?
The IUPAC name of 2-(4-bromo-N-(3-ethoxy-3-oxopropyl)anilino)butanoic acid (CID 67937167) is 2-(4-bromo-N-(3-ethoxy-3-oxopropyl)anilino)butanoic acid.
What is the SMILES notation for 2-(4-bromo-N-(3-ethoxy-3-oxopropyl)anilino)butanoic acid?
The canonical SMILES for 2-(4-bromo-N-(3-ethoxy-3-oxopropyl)anilino)butanoic acid is CCOC(=O)CCN(c1ccc(Br)cc1)C(CC)C(=O)O.
What is the InChIKey of 2-(4-bromo-N-(3-ethoxy-3-oxopropyl)anilino)butanoic acid?
The InChIKey is VLCZJTHCZFZKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-3-13(15(19)20)17(10-9-14(18)21-4-2)12-7-5-11(16)6-8-12/h5-8,13H,3-4,9-10H2,1-2H3,(H,19,20).
What are the key properties of 2-(4-bromo-N-(3-ethoxy-3-oxopropyl)anilino)butanoic acid?
2-(4-bromo-N-(3-ethoxy-3-oxopropyl)anilino)butanoic acid has a molecular weight of 358.23 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-N-(3-ethoxy-3-oxopropyl)anilino)butanoic acid is sourced from PubChem (CID 67937167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).