4-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid

C21H25NO5 — CID 20985014

IUPAC4-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid
SMILESCc1cc(C)cc(OCCOc2ccc(CNC(=O)CCC(=O)O)cc2)c1
InChIInChI=1S/C21H25NO5/c1-15-11-16(2)13-19(12-15)27-10-9-26-18-5-3-17(4-6-18)14-22-20(23)7-8-21(24)25/h3-6,11-13H,7-10,14H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyQAEZTIWOEXIJNB-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.24
Rot. Bonds10

About 4-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid

4-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid (PubChem CID 20985014) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 4-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid
PubChem CID20985014
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name4-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid
SMILESCc1cc(C)cc(OCCOc2ccc(CNC(=O)CCC(=O)O)cc2)c1
InChIInChI=1S/C21H25NO5/c1-15-11-16(2)13-19(12-15)27-10-9-26-18-5-3-17(4-6-18)14-22-20(23)7-8-21(24)25/h3-6,11-13H,7-10,14H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyQAEZTIWOEXIJNB-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-(2,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 22683001
4-[4-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]butanoic acid
CID 120527515
4-oxo-4-[(4-pentoxyphenyl)methylamino]butanoic acid
CID 9151485
4-[[4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 20988279
4-[2-[4-[2-(4-methylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 22682762
4-oxo-4-[[4-(3-phenylpropoxy)phenyl]methylamino]butanoic acid
CID 20990989
4-[4-[[[2-(2,5-dimethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247331
4-[4-[[[2-(4-ethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247424
4-[4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247341
[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methylcarbamic acid
CID 170306694
N-[(4-methoxyphenyl)methyl]-3-phenoxypropanamide
CID 26365331
4-[[4-(dimethylamino)phenyl]methylamino]-4-oxobutanoic acid
CID 54867572

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid (CID 20985014) is 4-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid is Cc1cc(C)cc(OCCOc2ccc(CNC(=O)CCC(=O)O)cc2)c1.
What is the InChIKey of 4-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid?
The InChIKey is QAEZTIWOEXIJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-15-11-16(2)13-19(12-15)27-10-9-26-18-5-3-17(4-6-18)14-22-20(23)7-8-21(24)25/h3-6,11-13H,7-10,14H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 4-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid?
4-[[4-[2-(3,5-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-(3,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 20985014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).