4-[2-[4-[2-(4-methylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid

C21H25NO5 — CID 22682762

IUPAC4-[2-[4-[2-(4-methylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid
SMILESCc1ccc(OCCOc2ccc(CCNC(=O)CCC(=O)O)cc2)cc1
InChIInChI=1S/C21H25NO5/c1-16-2-6-18(7-3-16)26-14-15-27-19-8-4-17(5-9-19)12-13-22-20(23)10-11-21(24)25/h2-9H,10-15H2,1H3,(H,22,23)(H,24,25)
InChIKeyDTVLQOAXMXGXQY-UHFFFAOYSA-N
MW371.43 g/mol
LogP2.98
Rot. Bonds11

About 4-[2-[4-[2-(4-methylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid

4-[2-[4-[2-(4-methylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid (PubChem CID 22682762) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 4-[2-[4-[2-(4-methylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[4-[2-(4-methylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid
PubChem CID22682762
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name4-[2-[4-[2-(4-methylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid
SMILESCc1ccc(OCCOc2ccc(CCNC(=O)CCC(=O)O)cc2)cc1
InChIInChI=1S/C21H25NO5/c1-16-2-6-18(7-3-16)26-14-15-27-19-8-4-17(5-9-19)12-13-22-20(23)10-11-21(24)25/h2-9H,10-15H2,1H3,(H,22,23)(H,24,25)
InChIKeyDTVLQOAXMXGXQY-UHFFFAOYSA-N
XLogP2.98
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.98
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

3-(4-methylphenyl)-N-[2-(3-phenoxypropanoylamino)ethyl]propanamide
CID 108542327
N-[2-(4-methylphenoxy)ethyl]-3-phenylpropanamide
CID 5227207
3-(4-methylphenyl)-N-(3-phenoxypropyl)propanamide
CID 10803968
4-[3-[3-(4-methylphenoxy)propylamino]-3-oxopropyl]benzoic acid
CID 119182918
4-[2-[4-(4-methoxyphenoxy)phenyl]ethylamino]-4-oxobutanoic acid
CID 20991677
4-[[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 22683001
4-oxo-4-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethylamino]butanoic acid
CID 20986229
4-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 20985014
N-[2-(4-aminophenoxy)ethyl]-3-(4-methylphenyl)propanamide
CID 84816880
4-oxo-4-[2-(4-propylphenyl)ethylamino]butanoic acid
CID 115163721
N'-hydroxy-N-[2-(4-methylphenyl)ethyl]butanediamide
CID 162387640
2-[4-[2-(3-methoxypropanoylamino)ethyl]phenoxy]acetic acid
CID 119255509

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(4-methylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[4-[2-(4-methylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid (CID 22682762) is 4-[2-[4-[2-(4-methylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[4-[2-(4-methylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[4-[2-(4-methylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid is Cc1ccc(OCCOc2ccc(CCNC(=O)CCC(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-[4-[2-(4-methylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid?
The InChIKey is DTVLQOAXMXGXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-16-2-6-18(7-3-16)26-14-15-27-19-8-4-17(5-9-19)12-13-22-20(23)10-11-21(24)25/h2-9H,10-15H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 4-[2-[4-[2-(4-methylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid?
4-[2-[4-[2-(4-methylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid has a molecular weight of 371.43 g/mol, XLogP of 2.98, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(4-methylphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 22682762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).