4-diethoxyphosphorylazepane

C10H22NO3P — CID 71391156

IUPAC4-diethoxyphosphorylazepane
SMILESCCOP(=O)(OCC)C1CCCNCC1
InChIInChI=1S/C10H22NO3P/c1-3-13-15(12,14-4-2)10-6-5-8-11-9-7-10/h10-11H,3-9H2,1-2H3
InChIKeyBNDDIJZTPNBARG-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.39
Rot. Bonds5

About 4-diethoxyphosphorylazepane

4-diethoxyphosphorylazepane (PubChem CID 71391156) has the molecular formula C10H22NO3P and a molecular weight of 235.26 g/mol. Its IUPAC name is 4-diethoxyphosphorylazepane.

Molecular Properties

Compound Name4-diethoxyphosphorylazepane
PubChem CID71391156
Molecular FormulaC10H22NO3P
Molecular Weight235.26 g/mol
Exact Mass235.13
IUPAC Name4-diethoxyphosphorylazepane
SMILESCCOP(=O)(OCC)C1CCCNCC1
InChIInChI=1S/C10H22NO3P/c1-3-13-15(12,14-4-2)10-6-5-8-11-9-7-10/h10-11H,3-9H2,1-2H3
InChIKeyBNDDIJZTPNBARG-UHFFFAOYSA-N
XLogP2.39
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-diethoxyphosphorylazepane 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 4-diethoxyphosphorylazepane?
The IUPAC name of 4-diethoxyphosphorylazepane (CID 71391156) is 4-diethoxyphosphorylazepane.
What is the SMILES notation for 4-diethoxyphosphorylazepane?
The canonical SMILES for 4-diethoxyphosphorylazepane is CCOP(=O)(OCC)C1CCCNCC1.
What is the InChIKey of 4-diethoxyphosphorylazepane?
The InChIKey is BNDDIJZTPNBARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22NO3P/c1-3-13-15(12,14-4-2)10-6-5-8-11-9-7-10/h10-11H,3-9H2,1-2H3.
What are the key properties of 4-diethoxyphosphorylazepane?
4-diethoxyphosphorylazepane has a molecular weight of 235.26 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diethoxyphosphorylazepane is sourced from PubChem (CID 71391156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).