4-oxo-4-[(4-pentoxyphenyl)methylamino]butanoic acid

C16H23NO4 — CID 9151485

IUPAC4-oxo-4-[(4-pentoxyphenyl)methylamino]butanoic acid
SMILESCCCCCOc1ccc(CNC(=O)CCC(=O)O)cc1
InChIInChI=1S/C16H23NO4/c1-2-3-4-11-21-14-7-5-13(6-8-14)12-17-15(18)9-10-16(19)20/h5-8H,2-4,9-12H2,1H3,(H,17,18)(H,19,20)
InChIKeyCPGSWJCDJLNLHL-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.74
Rot. Bonds10

About 4-oxo-4-[(4-pentoxyphenyl)methylamino]butanoic acid

4-oxo-4-[(4-pentoxyphenyl)methylamino]butanoic acid (PubChem CID 9151485) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-oxo-4-[(4-pentoxyphenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[(4-pentoxyphenyl)methylamino]butanoic acid
PubChem CID9151485
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name4-oxo-4-[(4-pentoxyphenyl)methylamino]butanoic acid
SMILESCCCCCOc1ccc(CNC(=O)CCC(=O)O)cc1
InChIInChI=1S/C16H23NO4/c1-2-3-4-11-21-14-7-5-13(6-8-14)12-17-15(18)9-10-16(19)20/h5-8H,2-4,9-12H2,1H3,(H,17,18)(H,19,20)
InChIKeyCPGSWJCDJLNLHL-UHFFFAOYSA-N
XLogP2.74
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 ≤ 52.74
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-[[4-(3-phenylpropoxy)phenyl]methylamino]butanoic acid
CID 20990989
4-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 20985014
4-[[4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 20988279
N-[(4-hydroxyphenyl)methyl]-2-(4-pentoxyphenyl)acetamide
CID 139995806
4-[4-[[[2-(4-ethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247424
2-(diethylamino)-N-[(4-octoxyphenyl)methyl]acetamide;hydrochloride
CID 3026080
4-[4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247341
4-[[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 22683001
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
N-[(4-butoxyphenyl)methyl]-3-cyclohexylpropanamide
CID 73253877
4-[4-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]butanoic acid
CID 120527515
N-[[4-[(octanoylamino)methyl]phenyl]methyl]octanamide
CID 3350050

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[(4-pentoxyphenyl)methylamino]butanoic acid?
The IUPAC name of 4-oxo-4-[(4-pentoxyphenyl)methylamino]butanoic acid (CID 9151485) is 4-oxo-4-[(4-pentoxyphenyl)methylamino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[(4-pentoxyphenyl)methylamino]butanoic acid?
The canonical SMILES for 4-oxo-4-[(4-pentoxyphenyl)methylamino]butanoic acid is CCCCCOc1ccc(CNC(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-oxo-4-[(4-pentoxyphenyl)methylamino]butanoic acid?
The InChIKey is CPGSWJCDJLNLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-2-3-4-11-21-14-7-5-13(6-8-14)12-17-15(18)9-10-16(19)20/h5-8H,2-4,9-12H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-oxo-4-[(4-pentoxyphenyl)methylamino]butanoic acid?
4-oxo-4-[(4-pentoxyphenyl)methylamino]butanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.74, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[(4-pentoxyphenyl)methylamino]butanoic acid is sourced from PubChem (CID 9151485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).