1-butyl-2-diethoxyphosphoryl-3-methyl-2H-imidazole

C12H25N2O3P — CID 138376933

IUPAC1-butyl-2-diethoxyphosphoryl-3-methyl-2H-imidazole
SMILESCCCCN1C=CN(C)C1P(=O)(OCC)OCC
InChIInChI=1S/C12H25N2O3P/c1-5-8-9-14-11-10-13(4)12(14)18(15,16-6-2)17-7-3/h10-12H,5-9H2,1-4H3
InChIKeyFOWGHNLDLZRPDV-UHFFFAOYSA-N
MW276.32 g/mol
LogP3.05
Rot. Bonds8

About 1-butyl-2-diethoxyphosphoryl-3-methyl-2H-imidazole

1-butyl-2-diethoxyphosphoryl-3-methyl-2H-imidazole (PubChem CID 138376933) has the molecular formula C12H25N2O3P and a molecular weight of 276.32 g/mol. Its IUPAC name is 1-butyl-2-diethoxyphosphoryl-3-methyl-2H-imidazole.

Molecular Properties

Compound Name1-butyl-2-diethoxyphosphoryl-3-methyl-2H-imidazole
PubChem CID138376933
Molecular FormulaC12H25N2O3P
Molecular Weight276.32 g/mol
Exact Mass276.16
IUPAC Name1-butyl-2-diethoxyphosphoryl-3-methyl-2H-imidazole
SMILESCCCCN1C=CN(C)C1P(=O)(OCC)OCC
InChIInChI=1S/C12H25N2O3P/c1-5-8-9-14-11-10-13(4)12(14)18(15,16-6-2)17-7-3/h10-12H,5-9H2,1-4H3
InChIKeyFOWGHNLDLZRPDV-UHFFFAOYSA-N
XLogP3.05
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-butyl-2-diethoxyphosphoryl-3-methyl-2H-imidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-diethoxyphosphoryl-3-methyl-2H-imidazole?
The IUPAC name of 1-butyl-2-diethoxyphosphoryl-3-methyl-2H-imidazole (CID 138376933) is 1-butyl-2-diethoxyphosphoryl-3-methyl-2H-imidazole.
What is the SMILES notation for 1-butyl-2-diethoxyphosphoryl-3-methyl-2H-imidazole?
The canonical SMILES for 1-butyl-2-diethoxyphosphoryl-3-methyl-2H-imidazole is CCCCN1C=CN(C)C1P(=O)(OCC)OCC.
What is the InChIKey of 1-butyl-2-diethoxyphosphoryl-3-methyl-2H-imidazole?
The InChIKey is FOWGHNLDLZRPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N2O3P/c1-5-8-9-14-11-10-13(4)12(14)18(15,16-6-2)17-7-3/h10-12H,5-9H2,1-4H3.
What are the key properties of 1-butyl-2-diethoxyphosphoryl-3-methyl-2H-imidazole?
1-butyl-2-diethoxyphosphoryl-3-methyl-2H-imidazole has a molecular weight of 276.32 g/mol, XLogP of 3.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-diethoxyphosphoryl-3-methyl-2H-imidazole is sourced from PubChem (CID 138376933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).