N-(2-diethoxyphosphorylpropan-2-yl)-1-(4-ethoxycarbonylphenyl)methanimine oxide

C17H26NO6P — CID 127048814

IUPACN-(2-diethoxyphosphorylpropan-2-yl)-1-(4-ethoxycarbonylphenyl)methanimine oxide
SMILESCCOC(=O)c1ccc(/C=[N+](\[O-])C(C)(C)P(=O)(OCC)OCC)cc1
InChIInChI=1S/C17H26NO6P/c1-6-22-16(19)15-11-9-14(10-12-15)13-18(20)17(4,5)25(21,23-7-2)24-8-3/h9-13H,6-8H2,1-5H3/b18-13-
InChIKeyQAQKAIFQMLOENU-AQTBWJFISA-N
MW371.37 g/mol
LogP3.79
Rot. Bonds9

About N-(2-diethoxyphosphorylpropan-2-yl)-1-(4-ethoxycarbonylphenyl)methanimine oxide

N-(2-diethoxyphosphorylpropan-2-yl)-1-(4-ethoxycarbonylphenyl)methanimine oxide (PubChem CID 127048814) has the molecular formula C17H26NO6P and a molecular weight of 371.37 g/mol. Its IUPAC name is N-(2-diethoxyphosphorylpropan-2-yl)-1-(4-ethoxycarbonylphenyl)methanimine oxide.

Molecular Properties

Compound NameN-(2-diethoxyphosphorylpropan-2-yl)-1-(4-ethoxycarbonylphenyl)methanimine oxide
PubChem CID127048814
Molecular FormulaC17H26NO6P
Molecular Weight371.37 g/mol
Exact Mass371.15
IUPAC NameN-(2-diethoxyphosphorylpropan-2-yl)-1-(4-ethoxycarbonylphenyl)methanimine oxide
SMILESCCOC(=O)c1ccc(/C=[N+](\[O-])C(C)(C)P(=O)(OCC)OCC)cc1
InChIInChI=1S/C17H26NO6P/c1-6-22-16(19)15-11-9-14(10-12-15)13-18(20)17(4,5)25(21,23-7-2)24-8-3/h9-13H,6-8H2,1-5H3/b18-13-
InChIKeyQAQKAIFQMLOENU-AQTBWJFISA-N
XLogP3.79
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-(2-diethoxyphosphorylpropan-2-yl)-1-(4-ethoxycarbonylphenyl)methanimine oxide 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 N-(2-diethoxyphosphorylpropan-2-yl)-1-(4-ethoxycarbonylphenyl)methanimine oxide?
The IUPAC name of N-(2-diethoxyphosphorylpropan-2-yl)-1-(4-ethoxycarbonylphenyl)methanimine oxide (CID 127048814) is N-(2-diethoxyphosphorylpropan-2-yl)-1-(4-ethoxycarbonylphenyl)methanimine oxide.
What is the SMILES notation for N-(2-diethoxyphosphorylpropan-2-yl)-1-(4-ethoxycarbonylphenyl)methanimine oxide?
The canonical SMILES for N-(2-diethoxyphosphorylpropan-2-yl)-1-(4-ethoxycarbonylphenyl)methanimine oxide is CCOC(=O)c1ccc(/C=[N+](\[O-])C(C)(C)P(=O)(OCC)OCC)cc1.
What is the InChIKey of N-(2-diethoxyphosphorylpropan-2-yl)-1-(4-ethoxycarbonylphenyl)methanimine oxide?
The InChIKey is QAQKAIFQMLOENU-AQTBWJFISA-N. The full InChI is InChI=1S/C17H26NO6P/c1-6-22-16(19)15-11-9-14(10-12-15)13-18(20)17(4,5)25(21,23-7-2)24-8-3/h9-13H,6-8H2,1-5H3/b18-13-.
What are the key properties of N-(2-diethoxyphosphorylpropan-2-yl)-1-(4-ethoxycarbonylphenyl)methanimine oxide?
N-(2-diethoxyphosphorylpropan-2-yl)-1-(4-ethoxycarbonylphenyl)methanimine oxide has a molecular weight of 371.37 g/mol, XLogP of 3.79, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-diethoxyphosphorylpropan-2-yl)-1-(4-ethoxycarbonylphenyl)methanimine oxide is sourced from PubChem (CID 127048814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).