oxo-[1-oxo-4-phenyl-1-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]oxy-phenylphosphanium

C24H33NO3P+ — CID 135064193

IUPACoxo-[1-oxo-4-phenyl-1-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]oxy-phenylphosphanium
SMILESCC(C)(C)CC(C)(C)NC(=O)C(CCc1ccccc1)O[P+](=O)c1ccccc1
InChIInChI=1S/C24H32NO3P/c1-23(2,3)18-24(4,5)25-22(26)21(17-16-19-12-8-6-9-13-19)28-29(27)20-14-10-7-11-15-20/h6-15,21H,16-18H2,1-5H3/p+1
InChIKeyJTSZZQAHUITZHE-UHFFFAOYSA-O
MW414.51 g/mol
LogP5.40
Rot. Bonds9

About oxo-[1-oxo-4-phenyl-1-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]oxy-phenylphosphanium

oxo-[1-oxo-4-phenyl-1-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]oxy-phenylphosphanium (PubChem CID 135064193) has the molecular formula C24H33NO3P+ and a molecular weight of 414.51 g/mol. Its IUPAC name is oxo-[1-oxo-4-phenyl-1-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]oxy-phenylphosphanium.

Molecular Properties

Compound Nameoxo-[1-oxo-4-phenyl-1-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]oxy-phenylphosphanium
PubChem CID135064193
Molecular FormulaC24H33NO3P+
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Nameoxo-[1-oxo-4-phenyl-1-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]oxy-phenylphosphanium
SMILESCC(C)(C)CC(C)(C)NC(=O)C(CCc1ccccc1)O[P+](=O)c1ccccc1
InChIInChI=1S/C24H32NO3P/c1-23(2,3)18-24(4,5)25-22(26)21(17-16-19-12-8-6-9-13-19)28-29(27)20-14-10-7-11-15-20/h6-15,21H,16-18H2,1-5H3/p+1
InChIKeyJTSZZQAHUITZHE-UHFFFAOYSA-O
XLogP5.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze oxo-[1-oxo-4-phenyl-1-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]oxy-phenylphosphanium with MolForge

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Related Compounds

N-tert-butyl-2-[(1-hydroxy-3-phenylpropyl)-phenylphosphoryl]oxy-4-phenylbutanamide
CID 122214542
N-tert-butyl-2-[(1-hydroxy-3-phenylprop-2-ynyl)-phenylphosphoryl]oxy-4-phenylbutanamide
CID 122214548
[1-(Tert-butylamino)-1-oxo-4-phenylbutan-2-yl]oxy-oxo-phenylphosphanium
CID 135064192
[1-(Cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]oxy-oxo-phenylphosphanium
CID 135064623
[2-(Tert-butylamino)-1-cyclohexyl-2-oxoethoxy]-oxo-phenylphosphanium
CID 135065508
[1-(Tert-butylamino)-1-oxo-4-phenylbutan-2-yl]oxy-(4-methylphenyl)-oxophosphanium
CID 135065870
N-tert-butyl-2-[[cyclohexyl(hydroxy)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide
CID 135065871
[1-(Tert-butylamino)-1-oxo-4-phenylbutan-2-yl]oxy-(4-chlorophenyl)-oxophosphanium
CID 135066360
4-[[(2S)-2-diethoxyphosphoryloxy-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 70051568
[6-(Tert-butylamino)-6-oxohexyl] (4,4-diphenylcyclohexyl) hydrogen phosphate
CID 139569292
(2S)-2-hydroxy-4-phenyl-N-(2,4,4-trimethylpentan-2-yl)butanamide
CID 11694982
[1-(Cyclohexylamino)-1-oxo-4-phenylbutan-2-yl] dimethyl phosphate
CID 24950976

Frequently Asked Questions

What is the IUPAC name of oxo-[1-oxo-4-phenyl-1-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]oxy-phenylphosphanium?
The IUPAC name of oxo-[1-oxo-4-phenyl-1-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]oxy-phenylphosphanium (CID 135064193) is oxo-[1-oxo-4-phenyl-1-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]oxy-phenylphosphanium.
What is the SMILES notation for oxo-[1-oxo-4-phenyl-1-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]oxy-phenylphosphanium?
The canonical SMILES for oxo-[1-oxo-4-phenyl-1-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]oxy-phenylphosphanium is CC(C)(C)CC(C)(C)NC(=O)C(CCc1ccccc1)O[P+](=O)c1ccccc1.
What is the InChIKey of oxo-[1-oxo-4-phenyl-1-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]oxy-phenylphosphanium?
The InChIKey is JTSZZQAHUITZHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H32NO3P/c1-23(2,3)18-24(4,5)25-22(26)21(17-16-19-12-8-6-9-13-19)28-29(27)20-14-10-7-11-15-20/h6-15,21H,16-18H2,1-5H3/p+1.
What are the key properties of oxo-[1-oxo-4-phenyl-1-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]oxy-phenylphosphanium?
oxo-[1-oxo-4-phenyl-1-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]oxy-phenylphosphanium has a molecular weight of 414.51 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxo-[1-oxo-4-phenyl-1-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]oxy-phenylphosphanium is sourced from PubChem (CID 135064193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).