5-(4-morpholin-4-ylanilino)-5-oxo-3-phenylpentanoic acid

C21H24N2O4 — CID 2812796

IUPAC5-(4-morpholin-4-ylanilino)-5-oxo-3-phenylpentanoic acid
SMILESO=C(O)CC(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccccc1
InChIInChI=1S/C21H24N2O4/c24-20(14-17(15-21(25)26)16-4-2-1-3-5-16)22-18-6-8-19(9-7-18)23-10-12-27-13-11-23/h1-9,17H,10-15H2,(H,22,24)(H,25,26)
InChIKeyIGKYGIJNFWUEGL-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.11
Rot. Bonds7

About 5-(4-morpholin-4-ylanilino)-5-oxo-3-phenylpentanoic acid

5-(4-morpholin-4-ylanilino)-5-oxo-3-phenylpentanoic acid (PubChem CID 2812796) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 5-(4-morpholin-4-ylanilino)-5-oxo-3-phenylpentanoic acid.

Molecular Properties

Compound Name5-(4-morpholin-4-ylanilino)-5-oxo-3-phenylpentanoic acid
PubChem CID2812796
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name5-(4-morpholin-4-ylanilino)-5-oxo-3-phenylpentanoic acid
SMILESO=C(O)CC(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccccc1
InChIInChI=1S/C21H24N2O4/c24-20(14-17(15-21(25)26)16-4-2-1-3-5-16)22-18-6-8-19(9-7-18)23-10-12-27-13-11-23/h1-9,17H,10-15H2,(H,22,24)(H,25,26)
InChIKeyIGKYGIJNFWUEGL-UHFFFAOYSA-N
XLogP3.11
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-morpholin-4-ylanilino)-5-oxo-3-phenylpentanoic acid?
The IUPAC name of 5-(4-morpholin-4-ylanilino)-5-oxo-3-phenylpentanoic acid (CID 2812796) is 5-(4-morpholin-4-ylanilino)-5-oxo-3-phenylpentanoic acid.
What is the SMILES notation for 5-(4-morpholin-4-ylanilino)-5-oxo-3-phenylpentanoic acid?
The canonical SMILES for 5-(4-morpholin-4-ylanilino)-5-oxo-3-phenylpentanoic acid is O=C(O)CC(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccccc1.
What is the InChIKey of 5-(4-morpholin-4-ylanilino)-5-oxo-3-phenylpentanoic acid?
The InChIKey is IGKYGIJNFWUEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c24-20(14-17(15-21(25)26)16-4-2-1-3-5-16)22-18-6-8-19(9-7-18)23-10-12-27-13-11-23/h1-9,17H,10-15H2,(H,22,24)(H,25,26).
What are the key properties of 5-(4-morpholin-4-ylanilino)-5-oxo-3-phenylpentanoic acid?
5-(4-morpholin-4-ylanilino)-5-oxo-3-phenylpentanoic acid has a molecular weight of 368.43 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-morpholin-4-ylanilino)-5-oxo-3-phenylpentanoic acid is sourced from PubChem (CID 2812796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).