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

C21H25NO5 — CID 22683001

IUPAC4-[[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid
SMILESCc1ccc(C)c(OCCOc2ccc(CNC(=O)CCC(=O)O)cc2)c1
InChIInChI=1S/C21H25NO5/c1-15-3-4-16(2)19(13-15)27-12-11-26-18-7-5-17(6-8-18)14-22-20(23)9-10-21(24)25/h3-8,13H,9-12,14H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyGLVXMLPELJNDFM-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.24
Rot. Bonds10

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

4-[[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid (PubChem CID 22683001) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 4-[[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid
PubChem CID22683001
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name4-[[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid
SMILESCc1ccc(C)c(OCCOc2ccc(CNC(=O)CCC(=O)O)cc2)c1
InChIInChI=1S/C21H25NO5/c1-15-3-4-16(2)19(13-15)27-12-11-26-18-7-5-17(6-8-18)14-22-20(23)9-10-21(24)25/h3-8,13H,9-12,14H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyGLVXMLPELJNDFM-UHFFFAOYSA-N
XLogP3.24
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.24
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-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 20985014
3-(2,5-dimethylphenoxy)-N-[(4-methylphenyl)methyl]propanamide
CID 27259732
4-[4-[[[2-(2,5-dimethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247331
4-[[4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 20988279
5-(2,5-dimethylphenoxy)-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]pentanamide
CID 48503193
4-[2-[4-[2-(4-methylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 22682762
4-[4-[[(2,5-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247315
4-oxo-4-[(4-pentoxyphenyl)methylamino]butanoic acid
CID 9151485
4-[4-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]butanoic acid
CID 120527515
4-[2-[2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 20987534
3-(2,5-dimethylphenoxy)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
CID 29290670
4-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid
CID 22681502

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid (CID 22683001) is 4-[[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid is Cc1ccc(C)c(OCCOc2ccc(CNC(=O)CCC(=O)O)cc2)c1.
What is the InChIKey of 4-[[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid?
The InChIKey is GLVXMLPELJNDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-15-3-4-16(2)19(13-15)27-12-11-26-18-7-5-17(6-8-18)14-22-20(23)9-10-21(24)25/h3-8,13H,9-12,14H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 4-[[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid?
4-[[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid has a molecular weight of 371.43 g/mol, XLogP of 3.24, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 22683001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).