2-ethyl-3-(4-morpholin-4-ylphenyl)-1,4-diphenylbutan-1-one

C28H31NO2 — CID 175266354

IUPAC2-ethyl-3-(4-morpholin-4-ylphenyl)-1,4-diphenylbutan-1-one
SMILESCCC(C(=O)c1ccccc1)C(Cc1ccccc1)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C28H31NO2/c1-2-26(28(30)24-11-7-4-8-12-24)27(21-22-9-5-3-6-10-22)23-13-15-25(16-14-23)29-17-19-31-20-18-29/h3-16,26-27H,2,17-21H2,1H3
InChIKeyZSPJUSGPAILEFS-UHFFFAOYSA-N
MW413.56 g/mol
LogP5.76
Rot. Bonds8

About 2-ethyl-3-(4-morpholin-4-ylphenyl)-1,4-diphenylbutan-1-one

2-ethyl-3-(4-morpholin-4-ylphenyl)-1,4-diphenylbutan-1-one (PubChem CID 175266354) has the molecular formula C28H31NO2 and a molecular weight of 413.56 g/mol. Its IUPAC name is 2-ethyl-3-(4-morpholin-4-ylphenyl)-1,4-diphenylbutan-1-one.

Molecular Properties

Compound Name2-ethyl-3-(4-morpholin-4-ylphenyl)-1,4-diphenylbutan-1-one
PubChem CID175266354
Molecular FormulaC28H31NO2
Molecular Weight413.56 g/mol
Exact Mass413.24
IUPAC Name2-ethyl-3-(4-morpholin-4-ylphenyl)-1,4-diphenylbutan-1-one
SMILESCCC(C(=O)c1ccccc1)C(Cc1ccccc1)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C28H31NO2/c1-2-26(28(30)24-11-7-4-8-12-24)27(21-22-9-5-3-6-10-22)23-13-15-25(16-14-23)29-17-19-31-20-18-29/h3-16,26-27H,2,17-21H2,1H3
InChIKeyZSPJUSGPAILEFS-UHFFFAOYSA-N
XLogP5.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[4-(1-phenylpentan-2-yl)phenyl]morpholine
CID 174948400
2-benzylbutanal;2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)propan-1-one
CID 175047147
2,6-bis(dimethylamino)-3,5-bis(4-morpholin-4-ylphenyl)-1,7-diphenylheptan-4-one
CID 175073819
4-amino-2,2-dimethyl-1-(4-morpholin-4-ylphenyl)-5-phenylpentan-1-one
CID 68890716
2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;1-(4-morpholin-4-ylphenyl)-2-phenylethanone
CID 90024820
(2R)-2-morpholin-4-yl-1,3-diphenylpropan-1-one
CID 7000195
2-benzyl-1-[2-(dimethylamino)-4-morpholin-4-ylphenyl]butan-1-one
CID 68649647
N-[(2R)-2-hydroxy-3-phenylpropyl]-4-morpholin-4-ylbenzamide
CID 95327413
2-(4-morpholin-4-ylphenyl)-1-phenylethanone
CID 22052973
2-amino-4,4-dimethyl-1-(4-morpholin-4-ylphenyl)-5-phenylpentan-1-one
CID 57126058
2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)-5-phenylpentan-1-one
CID 57110605
2-(dimethylamino)-4-(4-morpholin-4-ylphenyl)-5-phenylpentanal
CID 87659120

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(4-morpholin-4-ylphenyl)-1,4-diphenylbutan-1-one?
The IUPAC name of 2-ethyl-3-(4-morpholin-4-ylphenyl)-1,4-diphenylbutan-1-one (CID 175266354) is 2-ethyl-3-(4-morpholin-4-ylphenyl)-1,4-diphenylbutan-1-one.
What is the SMILES notation for 2-ethyl-3-(4-morpholin-4-ylphenyl)-1,4-diphenylbutan-1-one?
The canonical SMILES for 2-ethyl-3-(4-morpholin-4-ylphenyl)-1,4-diphenylbutan-1-one is CCC(C(=O)c1ccccc1)C(Cc1ccccc1)c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 2-ethyl-3-(4-morpholin-4-ylphenyl)-1,4-diphenylbutan-1-one?
The InChIKey is ZSPJUSGPAILEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO2/c1-2-26(28(30)24-11-7-4-8-12-24)27(21-22-9-5-3-6-10-22)23-13-15-25(16-14-23)29-17-19-31-20-18-29/h3-16,26-27H,2,17-21H2,1H3.
What are the key properties of 2-ethyl-3-(4-morpholin-4-ylphenyl)-1,4-diphenylbutan-1-one?
2-ethyl-3-(4-morpholin-4-ylphenyl)-1,4-diphenylbutan-1-one has a molecular weight of 413.56 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(4-morpholin-4-ylphenyl)-1,4-diphenylbutan-1-one is sourced from PubChem (CID 175266354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).