4-[2-[2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid

C22H27NO5 — CID 20987534

IUPAC4-[2-[2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid
SMILESCc1ccc(C)c(OCCOc2ccccc2CCNC(=O)CCC(=O)O)c1
InChIInChI=1S/C22H27NO5/c1-16-7-8-17(2)20(15-16)28-14-13-27-19-6-4-3-5-18(19)11-12-23-21(24)9-10-22(25)26/h3-8,15H,9-14H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyAXRNWKROCHMHPH-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.28
Rot. Bonds11

About 4-[2-[2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid

4-[2-[2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid (PubChem CID 20987534) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is 4-[2-[2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid
PubChem CID20987534
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name4-[2-[2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid
SMILESCc1ccc(C)c(OCCOc2ccccc2CCNC(=O)CCC(=O)O)c1
InChIInChI=1S/C22H27NO5/c1-16-7-8-17(2)20(15-16)28-14-13-27-19-6-4-3-5-18(19)11-12-23-21(24)9-10-22(25)26/h3-8,15H,9-14H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyAXRNWKROCHMHPH-UHFFFAOYSA-N
XLogP3.28
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.28
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

4-[2-[2-[(2-methylphenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 20991369
4-oxo-4-[2-[2-(3-phenylpropoxy)phenyl]ethylamino]butanoic acid
CID 20987384
4-oxo-4-[[2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]methylamino]butanoic acid
CID 20994233
4-[[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 22683001
3-[2-[2-(2-methylphenoxy)ethoxy]phenyl]propanoic acid
CID 22683637
3-(2,5-dimethylphenoxy)-N-[2-(2-fluorophenoxy)ethyl]propanamide
CID 7927608
4-[3-(2-methylphenoxy)propanoylamino]butanoic acid
CID 43239219
2-cyano-N-[2-[2-[2-(3-methylphenoxy)ethoxy]phenyl]ethyl]acetamide
CID 20984576
3-(2,5-dimethylphenoxy)-N-propylpropanamide
CID 60637796
4-[3-(2,5-dimethylphenoxy)propanoylamino]butanamide
CID 56812747
5-(2,5-dimethylphenoxy)-N-[2-(methylamino)ethyl]pentanamide
CID 119500786
3-(2-ethoxyphenyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]propanamide
CID 31590171

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid (CID 20987534) is 4-[2-[2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid is Cc1ccc(C)c(OCCOc2ccccc2CCNC(=O)CCC(=O)O)c1.
What is the InChIKey of 4-[2-[2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid?
The InChIKey is AXRNWKROCHMHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-16-7-8-17(2)20(15-16)28-14-13-27-19-6-4-3-5-18(19)11-12-23-21(24)9-10-22(25)26/h3-8,15H,9-14H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 4-[2-[2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid?
4-[2-[2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid has a molecular weight of 385.46 g/mol, XLogP of 3.28, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 20987534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).