4-[2-(butylamino)-2-oxoethoxy]benzoic acid

C13H17NO4 — CID 22645381

IUPAC4-[2-(butylamino)-2-oxoethoxy]benzoic acid
SMILESCCCCNC(=O)COc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H17NO4/c1-2-3-8-14-12(15)9-18-11-6-4-10(5-7-11)13(16)17/h4-7H,2-3,8-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyHQTYQOJUTZISBX-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.68
Rot. Bonds7

About 4-[2-(butylamino)-2-oxoethoxy]benzoic acid

4-[2-(butylamino)-2-oxoethoxy]benzoic acid (PubChem CID 22645381) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-[2-(butylamino)-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(butylamino)-2-oxoethoxy]benzoic acid
PubChem CID22645381
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-[2-(butylamino)-2-oxoethoxy]benzoic acid
SMILESCCCCNC(=O)COc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H17NO4/c1-2-3-8-14-12(15)9-18-11-6-4-10(5-7-11)13(16)17/h4-7H,2-3,8-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyHQTYQOJUTZISBX-UHFFFAOYSA-N
XLogP1.68
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-(butylamino)-2-oxoethoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(butylcarbamoylamino)-2-oxoethoxy]benzoic acid
CID 43214758
N-butyl-4-[2-oxo-2-(pentylamino)ethoxy]benzamide
CID 4846679
N-butyl-2-(4-propoxyphenoxy)acetamide
CID 112775304
N-butyl-2-(4-propan-2-ylphenoxy)acetamide
CID 17142930
5-[2-(butylamino)-2-oxoethoxy]-2-methylbenzoic acid
CID 82165953
N-butyl-2-[4-[(1S)-1-hydroxyethyl]phenoxy]acetamide
CID 78931016
N-butyl-2-[4-(1-hydroxyethyl)phenoxy]acetamide
CID 54956588
methyl 2-[4-[2-(butylamino)-2-oxoethoxy]phenyl]acetate
CID 112786526
4-[[[2-(4-propoxyphenoxy)acetyl]amino]methyl]benzoic acid
CID 45426481
4-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzoic acid
CID 24710947
4-[2-(butylamino)ethoxy]benzoic acid
CID 103232655
N-hexadecyl-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
CID 17093175

Frequently Asked Questions

What is the IUPAC name of 4-[2-(butylamino)-2-oxoethoxy]benzoic acid?
The IUPAC name of 4-[2-(butylamino)-2-oxoethoxy]benzoic acid (CID 22645381) is 4-[2-(butylamino)-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 4-[2-(butylamino)-2-oxoethoxy]benzoic acid?
The canonical SMILES for 4-[2-(butylamino)-2-oxoethoxy]benzoic acid is CCCCNC(=O)COc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(butylamino)-2-oxoethoxy]benzoic acid?
The InChIKey is HQTYQOJUTZISBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-2-3-8-14-12(15)9-18-11-6-4-10(5-7-11)13(16)17/h4-7H,2-3,8-9H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-[2-(butylamino)-2-oxoethoxy]benzoic acid?
4-[2-(butylamino)-2-oxoethoxy]benzoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(butylamino)-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 22645381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).