(4S,5S)-4-butyl-1-(2-diethoxyphosphorylacetyl)-4,5-diphenylimidazolidin-2-one

C25H33N2O5P — CID 139728196

IUPAC(4S,5S)-4-butyl-1-(2-diethoxyphosphorylacetyl)-4,5-diphenylimidazolidin-2-one
SMILESCCCC[C@@]1(c2ccccc2)NC(=O)N(C(=O)CP(=O)(OCC)OCC)[C@H]1c1ccccc1
InChIInChI=1S/C25H33N2O5P/c1-4-7-18-25(21-16-12-9-13-17-21)23(20-14-10-8-11-15-20)27(24(29)26-25)22(28)19-33(30,31-5-2)32-6-3/h8-17,23H,4-7,18-19H2,1-3H3,(H,26,29)/t23-,25-/m0/s1
InChIKeyFBDGURSEBWRTLR-ZCYQVOJMSA-N
MW472.52 g/mol
LogP5.63
Rot. Bonds11

About (4S,5S)-4-butyl-1-(2-diethoxyphosphorylacetyl)-4,5-diphenylimidazolidin-2-one

(4S,5S)-4-butyl-1-(2-diethoxyphosphorylacetyl)-4,5-diphenylimidazolidin-2-one (PubChem CID 139728196) has the molecular formula C25H33N2O5P and a molecular weight of 472.52 g/mol. Its IUPAC name is (4S,5S)-4-butyl-1-(2-diethoxyphosphorylacetyl)-4,5-diphenylimidazolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-4-butyl-1-(2-diethoxyphosphorylacetyl)-4,5-diphenylimidazolidin-2-one
PubChem CID139728196
Molecular FormulaC25H33N2O5P
Molecular Weight472.52 g/mol
Exact Mass472.21
IUPAC Name(4S,5S)-4-butyl-1-(2-diethoxyphosphorylacetyl)-4,5-diphenylimidazolidin-2-one
SMILESCCCC[C@@]1(c2ccccc2)NC(=O)N(C(=O)CP(=O)(OCC)OCC)[C@H]1c1ccccc1
InChIInChI=1S/C25H33N2O5P/c1-4-7-18-25(21-16-12-9-13-17-21)23(20-14-10-8-11-15-20)27(24(29)26-25)22(28)19-33(30,31-5-2)32-6-3/h8-17,23H,4-7,18-19H2,1-3H3,(H,26,29)/t23-,25-/m0/s1
InChIKeyFBDGURSEBWRTLR-ZCYQVOJMSA-N
XLogP5.63
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.52
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-diethoxyphosphoryl-1-[(4R)-2-hydroxy-4-phenyl-1,3-oxazolidin-3-yl]ethanone
CID 164604037
2-diethoxyphosphoryl-1-pyrrol-1-ylethanone
CID 89488126
(2S,3R,4S,5R)-1-(2-diethoxyphosphorylacetyl)-2-methyl-3,4,5-tris(phenylmethoxy)piperidine-2-carbaldehyde
CID 11411021
methyl 1-[2-(4-butyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]piperidine-4-carboxylate
CID 55326849
2-diethoxyphosphoryl-N-phenylacetamide
CID 12520780
1-diethoxyphosphoryl-4-phenylsulfanylbutan-2-one
CID 10860046
[(1R,2R)-2-diethoxyphosphorylcyclopropyl]benzene
CID 13128707
N,N-dibenzyl-2-diethoxyphosphorylacetamide
CID 11100843
(E)-4-diethoxyphosphoryl-3-phenylbut-2-enoic acid
CID 87453545
(2R,6R)-2-diethoxyphosphoryl-6-phenylpiperidine
CID 11335470
1-[(2S,3S,5S)-5-diethoxyphosphoryl-2-phenylpyrrolidin-3-yl]ethanone
CID 139254814
(3S,4R)-3-diethoxyphosphoryl-5,5-dimethyl-4-phenyloxolan-2-one
CID 24766722

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-butyl-1-(2-diethoxyphosphorylacetyl)-4,5-diphenylimidazolidin-2-one?
The IUPAC name of (4S,5S)-4-butyl-1-(2-diethoxyphosphorylacetyl)-4,5-diphenylimidazolidin-2-one (CID 139728196) is (4S,5S)-4-butyl-1-(2-diethoxyphosphorylacetyl)-4,5-diphenylimidazolidin-2-one.
What is the SMILES notation for (4S,5S)-4-butyl-1-(2-diethoxyphosphorylacetyl)-4,5-diphenylimidazolidin-2-one?
The canonical SMILES for (4S,5S)-4-butyl-1-(2-diethoxyphosphorylacetyl)-4,5-diphenylimidazolidin-2-one is CCCC[C@@]1(c2ccccc2)NC(=O)N(C(=O)CP(=O)(OCC)OCC)[C@H]1c1ccccc1.
What is the InChIKey of (4S,5S)-4-butyl-1-(2-diethoxyphosphorylacetyl)-4,5-diphenylimidazolidin-2-one?
The InChIKey is FBDGURSEBWRTLR-ZCYQVOJMSA-N. The full InChI is InChI=1S/C25H33N2O5P/c1-4-7-18-25(21-16-12-9-13-17-21)23(20-14-10-8-11-15-20)27(24(29)26-25)22(28)19-33(30,31-5-2)32-6-3/h8-17,23H,4-7,18-19H2,1-3H3,(H,26,29)/t23-,25-/m0/s1.
What are the key properties of (4S,5S)-4-butyl-1-(2-diethoxyphosphorylacetyl)-4,5-diphenylimidazolidin-2-one?
(4S,5S)-4-butyl-1-(2-diethoxyphosphorylacetyl)-4,5-diphenylimidazolidin-2-one has a molecular weight of 472.52 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-butyl-1-(2-diethoxyphosphorylacetyl)-4,5-diphenylimidazolidin-2-one is sourced from PubChem (CID 139728196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).