4-[3-(2-methoxyethoxy)anilino]-4-oxobutanoic acid

C13H17NO5 — CID 17169763

IUPAC4-[3-(2-methoxyethoxy)anilino]-4-oxobutanoic acid
SMILESCOCCOc1cccc(NC(=O)CCC(=O)O)c1
InChIInChI=1S/C13H17NO5/c1-18-7-8-19-11-4-2-3-10(9-11)14-12(15)5-6-13(16)17/h2-4,9H,5-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyPPTCXRAGQNJUDO-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.52
Rot. Bonds8

About 4-[3-(2-methoxyethoxy)anilino]-4-oxobutanoic acid

4-[3-(2-methoxyethoxy)anilino]-4-oxobutanoic acid (PubChem CID 17169763) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-[3-(2-methoxyethoxy)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(2-methoxyethoxy)anilino]-4-oxobutanoic acid
PubChem CID17169763
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name4-[3-(2-methoxyethoxy)anilino]-4-oxobutanoic acid
SMILESCOCCOc1cccc(NC(=O)CCC(=O)O)c1
InChIInChI=1S/C13H17NO5/c1-18-7-8-19-11-4-2-3-10(9-11)14-12(15)5-6-13(16)17/h2-4,9H,5-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyPPTCXRAGQNJUDO-UHFFFAOYSA-N
XLogP1.52
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(5-methoxypentanoylamino)phenoxy]acetic acid
CID 119224688
4-[3-(3-cyanopropoxy)anilino]-4-oxobutanoic acid
CID 60933599
N-[3-[[2-[3-(2-methoxyethoxy)anilino]-2-oxoethyl]amino]phenyl]butanamide
CID 54830494
4-amino-5-[3-(2-methoxyethoxy)anilino]-5-oxopentanoic acid
CID 64890275
N-[3-(2-methoxyethoxy)phenyl]-2-(2-methoxyethylamino)acetamide
CID 54819707
2-(2-methoxyethylamino)-N-[3-(2-phenoxyethoxy)phenyl]acetamide
CID 54819962
3-(2-chlorophenyl)-N-[3-(2-methoxyethoxy)phenyl]propanamide
CID 17179095
N-[3-[[2-[3-(2-methoxyethoxy)anilino]acetyl]amino]phenyl]-3-phenylpropanamide
CID 54829756
3-amino-N-[3-(2-methoxyethoxy)phenyl]butanamide
CID 54862322
3-amino-N-[3-(2-methoxyethoxy)phenyl]-3-phenylpropanamide
CID 119949876
6-(3-ethoxyanilino)-6-oxohexanoic acid
CID 54866810
N-[3-(2-methoxyethoxy)phenyl]cyclopropanecarboxamide
CID 47231480

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methoxyethoxy)anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(2-methoxyethoxy)anilino]-4-oxobutanoic acid (CID 17169763) is 4-[3-(2-methoxyethoxy)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(2-methoxyethoxy)anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(2-methoxyethoxy)anilino]-4-oxobutanoic acid is COCCOc1cccc(NC(=O)CCC(=O)O)c1.
What is the InChIKey of 4-[3-(2-methoxyethoxy)anilino]-4-oxobutanoic acid?
The InChIKey is PPTCXRAGQNJUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-18-7-8-19-11-4-2-3-10(9-11)14-12(15)5-6-13(16)17/h2-4,9H,5-8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-[3-(2-methoxyethoxy)anilino]-4-oxobutanoic acid?
4-[3-(2-methoxyethoxy)anilino]-4-oxobutanoic acid has a molecular weight of 267.28 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methoxyethoxy)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 17169763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).