5-(4-butoxyanilino)-5-oxopentanoic acid

C15H21NO4 — CID 4939768

IUPAC5-(4-butoxyanilino)-5-oxopentanoic acid
SMILESCCCCOc1ccc(NC(=O)CCCC(=O)O)cc1
InChIInChI=1S/C15H21NO4/c1-2-3-11-20-13-9-7-12(8-10-13)16-14(17)5-4-6-15(18)19/h7-10H,2-6,11H2,1H3,(H,16,17)(H,18,19)
InChIKeyICBIYAQYKQTGDU-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.06
Rot. Bonds9

About 5-(4-butoxyanilino)-5-oxopentanoic acid

5-(4-butoxyanilino)-5-oxopentanoic acid (PubChem CID 4939768) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 5-(4-butoxyanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-butoxyanilino)-5-oxopentanoic acid
PubChem CID4939768
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name5-(4-butoxyanilino)-5-oxopentanoic acid
SMILESCCCCOc1ccc(NC(=O)CCCC(=O)O)cc1
InChIInChI=1S/C15H21NO4/c1-2-3-11-20-13-9-7-12(8-10-13)16-14(17)5-4-6-15(18)19/h7-10H,2-6,11H2,1H3,(H,16,17)(H,18,19)
InChIKeyICBIYAQYKQTGDU-UHFFFAOYSA-N
XLogP3.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.06
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

5-(4-hexoxyanilino)-5-oxopentanoic acid
CID 4939430
5-oxo-5-[4-(2-phenoxyethoxy)anilino]pentanoic acid
CID 4958221
N-(4-butoxyphenyl)butanamide
CID 4939679
N-(4-decoxyphenyl)butanamide
CID 143303175
N-(4-butoxyphenyl)-4-(4-tert-butylphenoxy)butanamide
CID 19173570
N-[4-(2-ethenoxyethoxy)phenyl]pentanamide
CID 102477298
3-[4-[3-(4-propoxyphenyl)propanoylamino]phenyl]propanoic acid
CID 119252286
4-butoxy-N-[4-(3-iodopropoxy)phenyl]butanamide
CID 139895483
4-(4-ethylphenoxy)-N-(4-ethylphenyl)butanamide
CID 19173503
6-(4-methoxyanilino)-6-oxohexanoic acid
CID 19422065
N-[4-[[2-(4-butoxyanilino)acetyl]amino]phenyl]butanamide
CID 54820523
N-[4-(6-oxohexoxy)phenyl]hexanamide
CID 54463406

Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxyanilino)-5-oxopentanoic acid?
The IUPAC name of 5-(4-butoxyanilino)-5-oxopentanoic acid (CID 4939768) is 5-(4-butoxyanilino)-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-butoxyanilino)-5-oxopentanoic acid?
The canonical SMILES for 5-(4-butoxyanilino)-5-oxopentanoic acid is CCCCOc1ccc(NC(=O)CCCC(=O)O)cc1.
What is the InChIKey of 5-(4-butoxyanilino)-5-oxopentanoic acid?
The InChIKey is ICBIYAQYKQTGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-2-3-11-20-13-9-7-12(8-10-13)16-14(17)5-4-6-15(18)19/h7-10H,2-6,11H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 5-(4-butoxyanilino)-5-oxopentanoic acid?
5-(4-butoxyanilino)-5-oxopentanoic acid has a molecular weight of 279.34 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxyanilino)-5-oxopentanoic acid is sourced from PubChem (CID 4939768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).