4-[[4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid

C21H25NO6 — CID 20988279

IUPAC4-[[4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid
SMILESCCOc1ccccc1OCCOc1ccc(CNC(=O)CCC(=O)O)cc1
InChIInChI=1S/C21H25NO6/c1-2-26-18-5-3-4-6-19(18)28-14-13-27-17-9-7-16(8-10-17)15-22-20(23)11-12-21(24)25/h3-10H,2,11-15H2,1H3,(H,22,23)(H,24,25)
InChIKeyPWPKNOBNMLZBDO-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.02
Rot. Bonds12

About 4-[[4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid

4-[[4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid (PubChem CID 20988279) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is 4-[[4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid
PubChem CID20988279
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name4-[[4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid
SMILESCCOc1ccccc1OCCOc1ccc(CNC(=O)CCC(=O)O)cc1
InChIInChI=1S/C21H25NO6/c1-2-26-18-5-3-4-6-19(18)28-14-13-27-17-9-7-16(8-10-17)15-22-20(23)11-12-21(24)25/h3-10H,2,11-15H2,1H3,(H,22,23)(H,24,25)
InChIKeyPWPKNOBNMLZBDO-UHFFFAOYSA-N
XLogP3.02
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-4-(2-ethoxyphenoxy)butanamide
CID 78774394
4-oxo-4-[(4-pentoxyphenyl)methylamino]butanoic acid
CID 9151485
4-oxo-4-[[4-(3-phenylpropoxy)phenyl]methylamino]butanoic acid
CID 20990989
4-[[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 22683001
4-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 20985014
2-(2-ethoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 16544819
4-oxo-4-[[2-(2-phenoxyethoxy)naphthalen-1-yl]methylamino]butanoic acid
CID 22687298
N-[3-[[4-(2-methoxyethoxy)phenyl]methylamino]-3-oxopropyl]benzamide
CID 55662715
N-[(4-methoxyphenyl)methyl]-3-phenoxypropanamide
CID 26365331
4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobutanoic acid
CID 98033360
N-[(4-methoxyphenyl)methyl]-4-phenoxybutanamide
CID 2569863
N-benzyl-4-oxo-4-(4-propoxyphenyl)butanamide
CID 7779404

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid (CID 20988279) is 4-[[4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid is CCOc1ccccc1OCCOc1ccc(CNC(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[[4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid?
The InChIKey is PWPKNOBNMLZBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6/c1-2-26-18-5-3-4-6-19(18)28-14-13-27-17-9-7-16(8-10-17)15-22-20(23)11-12-21(24)25/h3-10H,2,11-15H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 4-[[4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid?
4-[[4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid has a molecular weight of 387.43 g/mol, XLogP of 3.02, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 20988279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).