N-[2-[2,3-diethoxypropoxy(methoxy)phosphoryl]oxyethyl]-N-dimethylboronamidic acid

C12H29BNO7P — CID 22946990

IUPACN-[2-[2,3-diethoxypropoxy(methoxy)phosphoryl]oxyethyl]-N-dimethylboronamidic acid
SMILESCCOCC(COP(=O)(OC)OCCN(C)B(C)O)OCC
InChIInChI=1S/C12H29BNO7P/c1-6-18-10-12(19-7-2)11-21-22(16,17-5)20-9-8-14(4)13(3)15/h12,15H,6-11H2,1-5H3
InChIKeyOEVKFUJIRYTUHQ-UHFFFAOYSA-N
MW341.15 g/mol
LogP1.26
Rot. Bonds14

About N-[2-[2,3-diethoxypropoxy(methoxy)phosphoryl]oxyethyl]-N-dimethylboronamidic acid

N-[2-[2,3-diethoxypropoxy(methoxy)phosphoryl]oxyethyl]-N-dimethylboronamidic acid (PubChem CID 22946990) has the molecular formula C12H29BNO7P and a molecular weight of 341.15 g/mol. Its IUPAC name is N-[2-[2,3-diethoxypropoxy(methoxy)phosphoryl]oxyethyl]-N-dimethylboronamidic acid.

Molecular Properties

Compound NameN-[2-[2,3-diethoxypropoxy(methoxy)phosphoryl]oxyethyl]-N-dimethylboronamidic acid
PubChem CID22946990
Molecular FormulaC12H29BNO7P
Molecular Weight341.15 g/mol
Exact Mass341.18
IUPAC NameN-[2-[2,3-diethoxypropoxy(methoxy)phosphoryl]oxyethyl]-N-dimethylboronamidic acid
SMILESCCOCC(COP(=O)(OC)OCCN(C)B(C)O)OCC
InChIInChI=1S/C12H29BNO7P/c1-6-18-10-12(19-7-2)11-21-22(16,17-5)20-9-8-14(4)13(3)15/h12,15H,6-11H2,1-5H3
InChIKeyOEVKFUJIRYTUHQ-UHFFFAOYSA-N
XLogP1.26
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.15
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2-ethoxy-3-methoxypropyl) methyl hydrogen phosphate
CID 59083652
[(2R)-3-[2-(dimethylamino)ethoxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 89261482
2-(dimethylamino)ethyl 2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl methyl phosphate
CID 121405453
2-(dimethylamino)ethyl [(E)-3-hydroxyprop-2-enyl] methyl phosphate
CID 143546069
benzyl [(2S)-2,3-dibutoxypropyl] methyl phosphate
CID 129410197
(2R)-2,3-diethoxypropan-1-ol
CID 129362297
butyl 4-hydroxybutyl methyl phosphate
CID 71322599
benzyl 2,3-dioctoxypropyl methyl phosphate
CID 10505557
azane;ethoxymethyl hexadecyl methyl phosphate
CID 174975557
1-[ethoxy(methoxy)phosphoryl]oxypentan-2-yl propanoate
CID 22954426
1-O-[3-[2-(dimethylamino)ethoxy-methoxyphosphoryl]oxy-2-hydroxypropyl] 4-O-fluoro butanedioate
CID 142856642
1,2-diethoxy-3-[2-ethoxy-3-[2-ethoxy-3-(2-methoxyethoxy)propoxy]propoxy]propane;1,2-diethoxy-3-(2-methoxyethoxy)propane;1-ethoxy-2,2-bis(ethoxymethyl)-3-(2-methoxyethoxy)propane;methane
CID 160717226

Frequently Asked Questions

What is the IUPAC name of N-[2-[2,3-diethoxypropoxy(methoxy)phosphoryl]oxyethyl]-N-dimethylboronamidic acid?
The IUPAC name of N-[2-[2,3-diethoxypropoxy(methoxy)phosphoryl]oxyethyl]-N-dimethylboronamidic acid (CID 22946990) is N-[2-[2,3-diethoxypropoxy(methoxy)phosphoryl]oxyethyl]-N-dimethylboronamidic acid.
What is the SMILES notation for N-[2-[2,3-diethoxypropoxy(methoxy)phosphoryl]oxyethyl]-N-dimethylboronamidic acid?
The canonical SMILES for N-[2-[2,3-diethoxypropoxy(methoxy)phosphoryl]oxyethyl]-N-dimethylboronamidic acid is CCOCC(COP(=O)(OC)OCCN(C)B(C)O)OCC.
What is the InChIKey of N-[2-[2,3-diethoxypropoxy(methoxy)phosphoryl]oxyethyl]-N-dimethylboronamidic acid?
The InChIKey is OEVKFUJIRYTUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H29BNO7P/c1-6-18-10-12(19-7-2)11-21-22(16,17-5)20-9-8-14(4)13(3)15/h12,15H,6-11H2,1-5H3.
What are the key properties of N-[2-[2,3-diethoxypropoxy(methoxy)phosphoryl]oxyethyl]-N-dimethylboronamidic acid?
N-[2-[2,3-diethoxypropoxy(methoxy)phosphoryl]oxyethyl]-N-dimethylboronamidic acid has a molecular weight of 341.15 g/mol, XLogP of 1.26, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2,3-diethoxypropoxy(methoxy)phosphoryl]oxyethyl]-N-dimethylboronamidic acid is sourced from PubChem (CID 22946990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).