1-(diethoxyphosphorylmethyl)-1,5,9-triazacyclododecane

C14H32N3O3P — CID 15297442

IUPAC1-(diethoxyphosphorylmethyl)-1,5,9-triazacyclododecane
SMILESCCOP(=O)(CN1CCCNCCCNCCC1)OCC
InChIInChI=1S/C14H32N3O3P/c1-3-19-21(18,20-4-2)14-17-12-6-10-15-8-5-9-16-11-7-13-17/h15-16H,3-14H2,1-2H3
InChIKeyRVUSERSKGBFCFO-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.88
Rot. Bonds6

About 1-(diethoxyphosphorylmethyl)-1,5,9-triazacyclododecane

1-(diethoxyphosphorylmethyl)-1,5,9-triazacyclododecane (PubChem CID 15297442) has the molecular formula C14H32N3O3P and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-(diethoxyphosphorylmethyl)-1,5,9-triazacyclododecane.

Molecular Properties

Compound Name1-(diethoxyphosphorylmethyl)-1,5,9-triazacyclododecane
PubChem CID15297442
Molecular FormulaC14H32N3O3P
Molecular Weight321.40 g/mol
Exact Mass321.22
IUPAC Name1-(diethoxyphosphorylmethyl)-1,5,9-triazacyclododecane
SMILESCCOP(=O)(CN1CCCNCCCNCCC1)OCC
InChIInChI=1S/C14H32N3O3P/c1-3-19-21(18,20-4-2)14-17-12-6-10-15-8-5-9-16-11-7-13-17/h15-16H,3-14H2,1-2H3
InChIKeyRVUSERSKGBFCFO-UHFFFAOYSA-N
XLogP1.88
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,7-bis(diethoxyphosphorylmethyl)-1,4,7,10-tetrazacyclododecane
CID 14938693
1-(diethoxyphosphorylmethyl)azepane
CID 2251936
1-(3-diethoxyphosphorylpropyl)piperazine
CID 129245164
1-(diethoxyphosphorylmethyl)-4-phenylpiperazine
CID 16727523
1-[2,2-bis(diethoxyphosphoryl)ethyl]piperazine
CID 54169151
1-diethoxyphosphorylpyrrolidine
CID 10750826
hydroxy-[[hydroxy(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phosphoryl]methyl]-oxophosphanium
CID 177405859
1,4-bis(diethoxyphosphorylmethyl)-7-(4-methylphenyl)sulfonyl-1,4,7-triazonane
CID 22889149
2-(diethoxyphosphorylmethyl)-1-propylpyrrolidine
CID 132991854
ethyl 2-[4,8-bis(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
CID 59227643
1-(methoxymethyl)-1,4-diazepane
CID 174500454
4-(diethoxyphosphorylmethyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 3815808

Frequently Asked Questions

What is the IUPAC name of 1-(diethoxyphosphorylmethyl)-1,5,9-triazacyclododecane?
The IUPAC name of 1-(diethoxyphosphorylmethyl)-1,5,9-triazacyclododecane (CID 15297442) is 1-(diethoxyphosphorylmethyl)-1,5,9-triazacyclododecane.
What is the SMILES notation for 1-(diethoxyphosphorylmethyl)-1,5,9-triazacyclododecane?
The canonical SMILES for 1-(diethoxyphosphorylmethyl)-1,5,9-triazacyclododecane is CCOP(=O)(CN1CCCNCCCNCCC1)OCC.
What is the InChIKey of 1-(diethoxyphosphorylmethyl)-1,5,9-triazacyclododecane?
The InChIKey is RVUSERSKGBFCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32N3O3P/c1-3-19-21(18,20-4-2)14-17-12-6-10-15-8-5-9-16-11-7-13-17/h15-16H,3-14H2,1-2H3.
What are the key properties of 1-(diethoxyphosphorylmethyl)-1,5,9-triazacyclododecane?
1-(diethoxyphosphorylmethyl)-1,5,9-triazacyclododecane has a molecular weight of 321.40 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethoxyphosphorylmethyl)-1,5,9-triazacyclododecane is sourced from PubChem (CID 15297442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).