[1,2-diethoxy-1-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]phosphonic acid

C12H23N2O7P — CID 21411657

IUPAC[1,2-diethoxy-1-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]phosphonic acid
SMILESCCOCC(OCC)(N1C(=O)NC(C)(CC)C1=O)P(=O)(O)O
InChIInChI=1S/C12H23N2O7P/c1-5-11(4)9(15)14(10(16)13-11)12(21-7-3,8-20-6-2)22(17,18)19/h5-8H2,1-4H3,(H,13,16)(H2,17,18,19)
InChIKeyXBLDURCTOYGAPN-UHFFFAOYSA-N
MW338.30 g/mol
LogP0.61
Rot. Bonds8

About [1,2-diethoxy-1-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]phosphonic acid

[1,2-diethoxy-1-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]phosphonic acid (PubChem CID 21411657) has the molecular formula C12H23N2O7P and a molecular weight of 338.30 g/mol. Its IUPAC name is [1,2-diethoxy-1-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]phosphonic acid.

Molecular Properties

Compound Name[1,2-diethoxy-1-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]phosphonic acid
PubChem CID21411657
Molecular FormulaC12H23N2O7P
Molecular Weight338.30 g/mol
Exact Mass338.12
IUPAC Name[1,2-diethoxy-1-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]phosphonic acid
SMILESCCOCC(OCC)(N1C(=O)NC(C)(CC)C1=O)P(=O)(O)O
InChIInChI=1S/C12H23N2O7P/c1-5-11(4)9(15)14(10(16)13-11)12(21-7-3,8-20-6-2)22(17,18)19/h5-8H2,1-4H3,(H,13,16)(H2,17,18,19)
InChIKeyXBLDURCTOYGAPN-UHFFFAOYSA-N
XLogP0.61
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1,2-diethoxy-1-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]phosphonic acid?
The IUPAC name of [1,2-diethoxy-1-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]phosphonic acid (CID 21411657) is [1,2-diethoxy-1-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]phosphonic acid.
What is the SMILES notation for [1,2-diethoxy-1-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]phosphonic acid?
The canonical SMILES for [1,2-diethoxy-1-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]phosphonic acid is CCOCC(OCC)(N1C(=O)NC(C)(CC)C1=O)P(=O)(O)O.
What is the InChIKey of [1,2-diethoxy-1-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]phosphonic acid?
The InChIKey is XBLDURCTOYGAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N2O7P/c1-5-11(4)9(15)14(10(16)13-11)12(21-7-3,8-20-6-2)22(17,18)19/h5-8H2,1-4H3,(H,13,16)(H2,17,18,19).
What are the key properties of [1,2-diethoxy-1-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]phosphonic acid?
[1,2-diethoxy-1-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]phosphonic acid has a molecular weight of 338.30 g/mol, XLogP of 0.61, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-diethoxy-1-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]phosphonic acid is sourced from PubChem (CID 21411657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).