3-(4-diethoxyphosphorylbutyl)-5,5-dimethyl-1-(oxiran-2-ylmethyl)imidazolidine-2,4-dione

C16H29N2O6P — CID 88839335

IUPAC3-(4-diethoxyphosphorylbutyl)-5,5-dimethyl-1-(oxiran-2-ylmethyl)imidazolidine-2,4-dione
SMILESCCOP(=O)(CCCCN1C(=O)N(CC2CO2)C(C)(C)C1=O)OCC
InChIInChI=1S/C16H29N2O6P/c1-5-23-25(21,24-6-2)10-8-7-9-17-14(19)16(3,4)18(15(17)20)11-13-12-22-13/h13H,5-12H2,1-4H3
InChIKeyMCTXVDBAWQRXOQ-UHFFFAOYSA-N
MW376.39 g/mol
LogP2.47
Rot. Bonds11

About 3-(4-diethoxyphosphorylbutyl)-5,5-dimethyl-1-(oxiran-2-ylmethyl)imidazolidine-2,4-dione

3-(4-diethoxyphosphorylbutyl)-5,5-dimethyl-1-(oxiran-2-ylmethyl)imidazolidine-2,4-dione (PubChem CID 88839335) has the molecular formula C16H29N2O6P and a molecular weight of 376.39 g/mol. Its IUPAC name is 3-(4-diethoxyphosphorylbutyl)-5,5-dimethyl-1-(oxiran-2-ylmethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-(4-diethoxyphosphorylbutyl)-5,5-dimethyl-1-(oxiran-2-ylmethyl)imidazolidine-2,4-dione
PubChem CID88839335
Molecular FormulaC16H29N2O6P
Molecular Weight376.39 g/mol
Exact Mass376.18
IUPAC Name3-(4-diethoxyphosphorylbutyl)-5,5-dimethyl-1-(oxiran-2-ylmethyl)imidazolidine-2,4-dione
SMILESCCOP(=O)(CCCCN1C(=O)N(CC2CO2)C(C)(C)C1=O)OCC
InChIInChI=1S/C16H29N2O6P/c1-5-23-25(21,24-6-2)10-8-7-9-17-14(19)16(3,4)18(15(17)20)11-13-12-22-13/h13H,5-12H2,1-4H3
InChIKeyMCTXVDBAWQRXOQ-UHFFFAOYSA-N
XLogP2.47
TPSA88.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-diethoxyphosphorylbutyl)-5,5-dimethyl-1-(oxiran-2-ylmethyl)imidazolidine-2,4-dione?
The IUPAC name of 3-(4-diethoxyphosphorylbutyl)-5,5-dimethyl-1-(oxiran-2-ylmethyl)imidazolidine-2,4-dione (CID 88839335) is 3-(4-diethoxyphosphorylbutyl)-5,5-dimethyl-1-(oxiran-2-ylmethyl)imidazolidine-2,4-dione.
What is the SMILES notation for 3-(4-diethoxyphosphorylbutyl)-5,5-dimethyl-1-(oxiran-2-ylmethyl)imidazolidine-2,4-dione?
The canonical SMILES for 3-(4-diethoxyphosphorylbutyl)-5,5-dimethyl-1-(oxiran-2-ylmethyl)imidazolidine-2,4-dione is CCOP(=O)(CCCCN1C(=O)N(CC2CO2)C(C)(C)C1=O)OCC.
What is the InChIKey of 3-(4-diethoxyphosphorylbutyl)-5,5-dimethyl-1-(oxiran-2-ylmethyl)imidazolidine-2,4-dione?
The InChIKey is MCTXVDBAWQRXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N2O6P/c1-5-23-25(21,24-6-2)10-8-7-9-17-14(19)16(3,4)18(15(17)20)11-13-12-22-13/h13H,5-12H2,1-4H3.
What are the key properties of 3-(4-diethoxyphosphorylbutyl)-5,5-dimethyl-1-(oxiran-2-ylmethyl)imidazolidine-2,4-dione?
3-(4-diethoxyphosphorylbutyl)-5,5-dimethyl-1-(oxiran-2-ylmethyl)imidazolidine-2,4-dione has a molecular weight of 376.39 g/mol, XLogP of 2.47, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-diethoxyphosphorylbutyl)-5,5-dimethyl-1-(oxiran-2-ylmethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 88839335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).