4-[4-[[(2S)-4-(4-aminophenyl)-2-hydroxy-4,4-diphenylbutyl]amino]phenyl]morpholin-3-one

C32H33N3O3 — CID 123546223

IUPAC4-[4-[[(2S)-4-(4-aminophenyl)-2-hydroxy-4,4-diphenylbutyl]amino]phenyl]morpholin-3-one
SMILESNc1ccc(C(C[C@H](O)CNc2ccc(N3CCOCC3=O)cc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H33N3O3/c33-27-13-11-26(12-14-27)32(24-7-3-1-4-8-24,25-9-5-2-6-10-25)21-30(36)22-34-28-15-17-29(18-16-28)35-19-20-38-23-31(35)37/h1-18,30,34,36H,19-23,33H2/t30-/m0/s1
InChIKeySGRFIKSNLAGFQF-PMERELPUSA-N
MW507.63 g/mol
LogP4.83
Rot. Bonds9

About 4-[4-[[(2S)-4-(4-aminophenyl)-2-hydroxy-4,4-diphenylbutyl]amino]phenyl]morpholin-3-one

4-[4-[[(2S)-4-(4-aminophenyl)-2-hydroxy-4,4-diphenylbutyl]amino]phenyl]morpholin-3-one (PubChem CID 123546223) has the molecular formula C32H33N3O3 and a molecular weight of 507.63 g/mol. Its IUPAC name is 4-[4-[[(2S)-4-(4-aminophenyl)-2-hydroxy-4,4-diphenylbutyl]amino]phenyl]morpholin-3-one.

Molecular Properties

Compound Name4-[4-[[(2S)-4-(4-aminophenyl)-2-hydroxy-4,4-diphenylbutyl]amino]phenyl]morpholin-3-one
PubChem CID123546223
Molecular FormulaC32H33N3O3
Molecular Weight507.63 g/mol
Exact Mass507.25
IUPAC Name4-[4-[[(2S)-4-(4-aminophenyl)-2-hydroxy-4,4-diphenylbutyl]amino]phenyl]morpholin-3-one
SMILESNc1ccc(C(C[C@H](O)CNc2ccc(N3CCOCC3=O)cc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H33N3O3/c33-27-13-11-26(12-14-27)32(24-7-3-1-4-8-24,25-9-5-2-6-10-25)21-30(36)22-34-28-15-17-29(18-16-28)35-19-20-38-23-31(35)37/h1-18,30,34,36H,19-23,33H2/t30-/m0/s1
InChIKeySGRFIKSNLAGFQF-PMERELPUSA-N
XLogP4.83
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[(2S)-2-hydroxybutyl]amino]phenyl]morpholin-3-one
CID 59515485
4-[4-[(3-amino-2-hydroxypropyl)amino]phenyl]morpholin-3-one;hydrochloride
CID 70873276
4-[4-[(2-hydroxy-3-phenylmethoxypropyl)amino]phenyl]morpholin-3-one
CID 123840212
CID 89480503
CID 89480503
2-[(2R)-2-hydroxy-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]isoindole-1,3-dione;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione;hydrofluoride
CID 161499223
4-[4-(hydroxymethylamino)phenyl]morpholin-3-one
CID 70327805
5-chloro-3-[2-hydroxy-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
CID 90258799
2-[(2S)-2-hydroxy-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]isoindole-1,3-dione;2-[[(5R)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione
CID 162184019
4-[4-(3-hydroxypropylamino)phenyl]morpholin-3-one
CID 163448135
bis[(2R)-1-chloro-3-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl] sulfate
CID 118377688
[(2R)-2-hydroxy-3-[4-(3-oxomorpholin-4-yl)anilino]propyl] butanoate;[(5R)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl butanoate
CID 159322893
2-amino-N-[4-(3-oxomorpholin-4-yl)phenyl]-2-phenylacetamide
CID 69444352

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2S)-4-(4-aminophenyl)-2-hydroxy-4,4-diphenylbutyl]amino]phenyl]morpholin-3-one?
The IUPAC name of 4-[4-[[(2S)-4-(4-aminophenyl)-2-hydroxy-4,4-diphenylbutyl]amino]phenyl]morpholin-3-one (CID 123546223) is 4-[4-[[(2S)-4-(4-aminophenyl)-2-hydroxy-4,4-diphenylbutyl]amino]phenyl]morpholin-3-one.
What is the SMILES notation for 4-[4-[[(2S)-4-(4-aminophenyl)-2-hydroxy-4,4-diphenylbutyl]amino]phenyl]morpholin-3-one?
The canonical SMILES for 4-[4-[[(2S)-4-(4-aminophenyl)-2-hydroxy-4,4-diphenylbutyl]amino]phenyl]morpholin-3-one is Nc1ccc(C(C[C@H](O)CNc2ccc(N3CCOCC3=O)cc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-[4-[[(2S)-4-(4-aminophenyl)-2-hydroxy-4,4-diphenylbutyl]amino]phenyl]morpholin-3-one?
The InChIKey is SGRFIKSNLAGFQF-PMERELPUSA-N. The full InChI is InChI=1S/C32H33N3O3/c33-27-13-11-26(12-14-27)32(24-7-3-1-4-8-24,25-9-5-2-6-10-25)21-30(36)22-34-28-15-17-29(18-16-28)35-19-20-38-23-31(35)37/h1-18,30,34,36H,19-23,33H2/t30-/m0/s1.
What are the key properties of 4-[4-[[(2S)-4-(4-aminophenyl)-2-hydroxy-4,4-diphenylbutyl]amino]phenyl]morpholin-3-one?
4-[4-[[(2S)-4-(4-aminophenyl)-2-hydroxy-4,4-diphenylbutyl]amino]phenyl]morpholin-3-one has a molecular weight of 507.63 g/mol, XLogP of 4.83, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(2S)-4-(4-aminophenyl)-2-hydroxy-4,4-diphenylbutyl]amino]phenyl]morpholin-3-one is sourced from PubChem (CID 123546223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).