N,N-diethyl-3-oxo-2,4,6,7,8,9-hexahydro-1,5,3λ5-benzodioxaphosphepin-3-amine

C12H22NO3P — CID 24869425

IUPACN,N-diethyl-3-oxo-2,4,6,7,8,9-hexahydro-1,5,3λ5-benzodioxaphosphepin-3-amine
SMILESCCN(CC)P1(=O)COC2=C(CCCC2)OC1
InChIInChI=1S/C12H22NO3P/c1-3-13(4-2)17(14)9-15-11-7-5-6-8-12(11)16-10-17/h3-10H2,1-2H3
InChIKeyIXIBGTNGJACSJW-UHFFFAOYSA-N
MW259.29 g/mol
LogP3.35
Rot. Bonds3

About N,N-diethyl-3-oxo-2,4,6,7,8,9-hexahydro-1,5,3λ5-benzodioxaphosphepin-3-amine

N,N-diethyl-3-oxo-2,4,6,7,8,9-hexahydro-1,5,3λ5-benzodioxaphosphepin-3-amine (PubChem CID 24869425) has the molecular formula C12H22NO3P and a molecular weight of 259.29 g/mol. Its IUPAC name is N,N-diethyl-3-oxo-2,4,6,7,8,9-hexahydro-1,5,3λ5-benzodioxaphosphepin-3-amine.

Molecular Properties

Compound NameN,N-diethyl-3-oxo-2,4,6,7,8,9-hexahydro-1,5,3λ5-benzodioxaphosphepin-3-amine
PubChem CID24869425
Molecular FormulaC12H22NO3P
Molecular Weight259.29 g/mol
Exact Mass259.13
IUPAC NameN,N-diethyl-3-oxo-2,4,6,7,8,9-hexahydro-1,5,3λ5-benzodioxaphosphepin-3-amine
SMILESCCN(CC)P1(=O)COC2=C(CCCC2)OC1
InChIInChI=1S/C12H22NO3P/c1-3-13(4-2)17(14)9-15-11-7-5-6-8-12(11)16-10-17/h3-10H2,1-2H3
InChIKeyIXIBGTNGJACSJW-UHFFFAOYSA-N
XLogP3.35
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N,N-diethyl-3-oxo-2,4,6,7,8,9-hexahydro-1,5,3λ5-benzodioxaphosphepin-3-amine 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,N-diethyl-3-oxo-2,4,6,7,8,9-hexahydro-1,5,3λ5-benzodioxaphosphepin-3-amine?
The IUPAC name of N,N-diethyl-3-oxo-2,4,6,7,8,9-hexahydro-1,5,3λ5-benzodioxaphosphepin-3-amine (CID 24869425) is N,N-diethyl-3-oxo-2,4,6,7,8,9-hexahydro-1,5,3λ5-benzodioxaphosphepin-3-amine.
What is the SMILES notation for N,N-diethyl-3-oxo-2,4,6,7,8,9-hexahydro-1,5,3λ5-benzodioxaphosphepin-3-amine?
The canonical SMILES for N,N-diethyl-3-oxo-2,4,6,7,8,9-hexahydro-1,5,3λ5-benzodioxaphosphepin-3-amine is CCN(CC)P1(=O)COC2=C(CCCC2)OC1.
What is the InChIKey of N,N-diethyl-3-oxo-2,4,6,7,8,9-hexahydro-1,5,3λ5-benzodioxaphosphepin-3-amine?
The InChIKey is IXIBGTNGJACSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22NO3P/c1-3-13(4-2)17(14)9-15-11-7-5-6-8-12(11)16-10-17/h3-10H2,1-2H3.
What are the key properties of N,N-diethyl-3-oxo-2,4,6,7,8,9-hexahydro-1,5,3λ5-benzodioxaphosphepin-3-amine?
N,N-diethyl-3-oxo-2,4,6,7,8,9-hexahydro-1,5,3λ5-benzodioxaphosphepin-3-amine has a molecular weight of 259.29 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-oxo-2,4,6,7,8,9-hexahydro-1,5,3λ5-benzodioxaphosphepin-3-amine is sourced from PubChem (CID 24869425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).