4-[2-(3-butoxyphenyl)ethylamino]-4-oxobutanoic acid

C16H23NO4 — CID 22682317

IUPAC4-[2-(3-butoxyphenyl)ethylamino]-4-oxobutanoic acid
SMILESCCCCOc1cccc(CCNC(=O)CCC(=O)O)c1
InChIInChI=1S/C16H23NO4/c1-2-3-11-21-14-6-4-5-13(12-14)9-10-17-15(18)7-8-16(19)20/h4-6,12H,2-3,7-11H2,1H3,(H,17,18)(H,19,20)
InChIKeyYPPAYQPBEXRFOU-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.39
Rot. Bonds10

About 4-[2-(3-butoxyphenyl)ethylamino]-4-oxobutanoic acid

4-[2-(3-butoxyphenyl)ethylamino]-4-oxobutanoic acid (PubChem CID 22682317) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-[2-(3-butoxyphenyl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(3-butoxyphenyl)ethylamino]-4-oxobutanoic acid
PubChem CID22682317
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name4-[2-(3-butoxyphenyl)ethylamino]-4-oxobutanoic acid
SMILESCCCCOc1cccc(CCNC(=O)CCC(=O)O)c1
InChIInChI=1S/C16H23NO4/c1-2-3-11-21-14-6-4-5-13(12-14)9-10-17-15(18)7-8-16(19)20/h4-6,12H,2-3,7-11H2,1H3,(H,17,18)(H,19,20)
InChIKeyYPPAYQPBEXRFOU-UHFFFAOYSA-N
XLogP2.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.39
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

4-oxo-4-[2-[3-(2-phenylethoxy)phenyl]ethylamino]butanoic acid
CID 20991274
4-[2-[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 22685572
4-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 22683551
N-[2-(3-phenylmethoxyphenyl)ethyl]pentanamide
CID 11823080
4-[2-(3-methoxyphenyl)ethylamino]-4-oxobutanoic acid;hydrochloride
CID 170649983
3-[2-(3-hexoxyphenyl)ethylamino]propanoic acid
CID 23121635
3-[2-(3-decoxyphenyl)ethylamino]propanoic acid
CID 23121759
4-[2-[3-[(4-fluorophenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 20986012
4-[2-[3-[(4-chlorophenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 22680888
3-[methyl-[2-(3-propoxyphenyl)ethylcarbamoyl]amino]propanoic acid
CID 122007167
N-[2-(3-methylphenyl)ethyl]-4-phenoxybutanamide
CID 110288608
4-[2-(3-methoxyphenyl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 107855890

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-butoxyphenyl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(3-butoxyphenyl)ethylamino]-4-oxobutanoic acid (CID 22682317) is 4-[2-(3-butoxyphenyl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(3-butoxyphenyl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(3-butoxyphenyl)ethylamino]-4-oxobutanoic acid is CCCCOc1cccc(CCNC(=O)CCC(=O)O)c1.
What is the InChIKey of 4-[2-(3-butoxyphenyl)ethylamino]-4-oxobutanoic acid?
The InChIKey is YPPAYQPBEXRFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-2-3-11-21-14-6-4-5-13(12-14)9-10-17-15(18)7-8-16(19)20/h4-6,12H,2-3,7-11H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-[2-(3-butoxyphenyl)ethylamino]-4-oxobutanoic acid?
4-[2-(3-butoxyphenyl)ethylamino]-4-oxobutanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.39, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-butoxyphenyl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 22682317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).