4-[4-[[[2-(2,5-dimethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid

C21H25NO4 — CID 119247331

IUPAC4-[4-[[[2-(2,5-dimethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
SMILESCc1ccc(C)c(CC(=O)NCc2ccc(OCCCC(=O)O)cc2)c1
InChIInChI=1S/C21H25NO4/c1-15-5-6-16(2)18(12-15)13-20(23)22-14-17-7-9-19(10-8-17)26-11-3-4-21(24)25/h5-10,12H,3-4,11,13-14H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyZPGLKUSHVBRFSB-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.41
Rot. Bonds9

About 4-[4-[[[2-(2,5-dimethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid

4-[4-[[[2-(2,5-dimethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid (PubChem CID 119247331) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 4-[4-[[[2-(2,5-dimethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[[[2-(2,5-dimethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
PubChem CID119247331
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name4-[4-[[[2-(2,5-dimethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
SMILESCc1ccc(C)c(CC(=O)NCc2ccc(OCCCC(=O)O)cc2)c1
InChIInChI=1S/C21H25NO4/c1-15-5-6-16(2)18(12-15)13-20(23)22-14-17-7-9-19(10-8-17)26-11-3-4-21(24)25/h5-10,12H,3-4,11,13-14H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyZPGLKUSHVBRFSB-UHFFFAOYSA-N
XLogP3.41
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.41
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-[4-[[(2,5-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247315
4-[[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 22683001
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-[4-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]butanoic acid
CID 120527515
4-[4-[[(4-methoxy-2-methylbenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247006
N-[(4-aminophenyl)methyl]-2-(2,5-dimethylphenyl)acetamide
CID 62539487
4-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 20985014
4-[4-[[(2,3-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119246992
4-[4-[(2-ethylbutanoylamino)methyl]phenoxy]butanoic acid
CID 119247314
4-[4-[(2,5-dimethylphenyl)carbamoyl]phenoxy]butanoic acid
CID 22687067
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[2-(2,5-dimethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[[[2-(2,5-dimethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid (CID 119247331) is 4-[4-[[[2-(2,5-dimethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[[[2-(2,5-dimethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[[[2-(2,5-dimethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid is Cc1ccc(C)c(CC(=O)NCc2ccc(OCCCC(=O)O)cc2)c1.
What is the InChIKey of 4-[4-[[[2-(2,5-dimethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid?
The InChIKey is ZPGLKUSHVBRFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-15-5-6-16(2)18(12-15)13-20(23)22-14-17-7-9-19(10-8-17)26-11-3-4-21(24)25/h5-10,12H,3-4,11,13-14H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 4-[4-[[[2-(2,5-dimethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid?
4-[4-[[[2-(2,5-dimethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid has a molecular weight of 355.43 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[2-(2,5-dimethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 119247331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).