6-(3-ethoxyanilino)-6-oxohexanoic acid

C14H19NO4 — CID 54866810

IUPAC6-(3-ethoxyanilino)-6-oxohexanoic acid
SMILESCCOc1cccc(NC(=O)CCCCC(=O)O)c1
InChIInChI=1S/C14H19NO4/c1-2-19-12-7-5-6-11(10-12)15-13(16)8-3-4-9-14(17)18/h5-7,10H,2-4,8-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyKBLGPAJAUNHUFE-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.67
Rot. Bonds8

About 6-(3-ethoxyanilino)-6-oxohexanoic acid

6-(3-ethoxyanilino)-6-oxohexanoic acid (PubChem CID 54866810) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 6-(3-ethoxyanilino)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(3-ethoxyanilino)-6-oxohexanoic acid
PubChem CID54866810
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name6-(3-ethoxyanilino)-6-oxohexanoic acid
SMILESCCOc1cccc(NC(=O)CCCCC(=O)O)c1
InChIInChI=1S/C14H19NO4/c1-2-19-12-7-5-6-11(10-12)15-13(16)8-3-4-9-14(17)18/h5-7,10H,2-4,8-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyKBLGPAJAUNHUFE-UHFFFAOYSA-N
XLogP2.67
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-ethoxyanilino)-3-oxopropanoic acid
CID 62231404
ethyl 7-(3-ethoxyanilino)-7-oxoheptanoate
CID 139378123
6-(3-butan-2-yloxyanilino)-6-oxohexanoic acid
CID 62324858
N,N'-bis(3-hexoxyphenyl)nonanediamide
CID 17094975
5-oxo-5-(3-propan-2-yloxyanilino)pentanoic acid
CID 17154732
N-(3-ethoxyphenyl)-3-oxobutanamide
CID 3532534
2-[3-(5-methoxypentanoylamino)phenoxy]acetic acid
CID 119224688
2-anilino-N-(3-ethoxyphenyl)acetamide
CID 54810362
6-[(3-ethoxyphenyl)methylamino]-6-oxohexanoic acid
CID 60872975
2-ethoxy-N-(3-ethoxyphenyl)acetamide
CID 61062065
N-[3-(2-ethoxyethoxy)phenyl]tetradecanamide
CID 54789458
4-[3-(2-methoxyethoxy)anilino]-4-oxobutanoic acid
CID 17169763

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethoxyanilino)-6-oxohexanoic acid?
The IUPAC name of 6-(3-ethoxyanilino)-6-oxohexanoic acid (CID 54866810) is 6-(3-ethoxyanilino)-6-oxohexanoic acid.
What is the SMILES notation for 6-(3-ethoxyanilino)-6-oxohexanoic acid?
The canonical SMILES for 6-(3-ethoxyanilino)-6-oxohexanoic acid is CCOc1cccc(NC(=O)CCCCC(=O)O)c1.
What is the InChIKey of 6-(3-ethoxyanilino)-6-oxohexanoic acid?
The InChIKey is KBLGPAJAUNHUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-2-19-12-7-5-6-11(10-12)15-13(16)8-3-4-9-14(17)18/h5-7,10H,2-4,8-9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 6-(3-ethoxyanilino)-6-oxohexanoic acid?
6-(3-ethoxyanilino)-6-oxohexanoic acid has a molecular weight of 265.31 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethoxyanilino)-6-oxohexanoic acid is sourced from PubChem (CID 54866810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).