5-[2-diethoxyphosphoryl-1-[(2,6-dimethyl-3-pyridinyl)amino]ethyl]-2,3-dimethoxyphenol

C21H31N2O6P — CID 87971475

IUPAC5-[2-diethoxyphosphoryl-1-[(2,6-dimethyl-3-pyridinyl)amino]ethyl]-2,3-dimethoxyphenol
SMILESCCOP(=O)(CC(Nc1ccc(C)nc1C)c1cc(O)c(OC)c(OC)c1)OCC
InChIInChI=1S/C21H31N2O6P/c1-7-28-30(25,29-8-2)13-18(23-17-10-9-14(3)22-15(17)4)16-11-19(24)21(27-6)20(12-16)26-5/h9-12,18,23-24H,7-8,13H2,1-6H3
InChIKeyXYEGVCUSPUKQIE-UHFFFAOYSA-N
MW438.46 g/mol
LogP4.84
Rot. Bonds11

About 5-[2-diethoxyphosphoryl-1-[(2,6-dimethyl-3-pyridinyl)amino]ethyl]-2,3-dimethoxyphenol

5-[2-diethoxyphosphoryl-1-[(2,6-dimethyl-3-pyridinyl)amino]ethyl]-2,3-dimethoxyphenol (PubChem CID 87971475) has the molecular formula C21H31N2O6P and a molecular weight of 438.46 g/mol. Its IUPAC name is 5-[2-diethoxyphosphoryl-1-[(2,6-dimethyl-3-pyridinyl)amino]ethyl]-2,3-dimethoxyphenol.

Molecular Properties

Compound Name5-[2-diethoxyphosphoryl-1-[(2,6-dimethyl-3-pyridinyl)amino]ethyl]-2,3-dimethoxyphenol
PubChem CID87971475
Molecular FormulaC21H31N2O6P
Molecular Weight438.46 g/mol
Exact Mass438.19
IUPAC Name5-[2-diethoxyphosphoryl-1-[(2,6-dimethyl-3-pyridinyl)amino]ethyl]-2,3-dimethoxyphenol
SMILESCCOP(=O)(CC(Nc1ccc(C)nc1C)c1cc(O)c(OC)c(OC)c1)OCC
InChIInChI=1S/C21H31N2O6P/c1-7-28-30(25,29-8-2)13-18(23-17-10-9-14(3)22-15(17)4)16-11-19(24)21(27-6)20(12-16)26-5/h9-12,18,23-24H,7-8,13H2,1-6H3
InChIKeyXYEGVCUSPUKQIE-UHFFFAOYSA-N
XLogP4.84
TPSA99.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[1-[(2,6-dimethyl-3-pyridinyl)amino]-2-di(propan-2-yloxy)phosphorylethyl]-2-methoxy-3-methylphenol
CID 10114838
4-[1-diethoxyphosphoryl-2-[(2,6-dimethyl-3-pyridinyl)amino]ethyl]-2-methoxyphenol
CID 10294875
[4-[2-diethoxyphosphoryl-1-(pyridin-3-ylamino)ethyl]-2,6-dimethoxyphenyl]methanol
CID 10180695
N-[1-[3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-4-methylphenyl]-2-diethoxyphosphorylethyl]-6-methylpyridin-3-amine
CID 87972126
4-[(E)-1-diethoxyphosphoryl-2-[(2,6-dimethyl-3-pyridinyl)amino]ethenyl]-2-methoxy-6-methylphenol
CID 10180426
5-[(2S)-butan-2-yl]-2,3-dimethoxyphenol
CID 163966789
5-butan-2-yl-2,3-dimethoxyphenol
CID 22974622
N-[2-di(propan-2-yloxy)phosphoryl-1-(3,4,5-trimethoxyphenyl)ethyl]pyridin-3-amine
CID 10114973
methyl 2-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)acetate
CID 117357190
sodium ethoxy-[(4-methoxyanilino)-(3,4,5-trimethoxyphenyl)methyl]phosphinate
CID 146077788
ethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate
CID 95479616
4-[amino(diethoxyphosphoryl)methyl]-2-methoxyphenol
CID 102231282

Frequently Asked Questions

What is the IUPAC name of 5-[2-diethoxyphosphoryl-1-[(2,6-dimethyl-3-pyridinyl)amino]ethyl]-2,3-dimethoxyphenol?
The IUPAC name of 5-[2-diethoxyphosphoryl-1-[(2,6-dimethyl-3-pyridinyl)amino]ethyl]-2,3-dimethoxyphenol (CID 87971475) is 5-[2-diethoxyphosphoryl-1-[(2,6-dimethyl-3-pyridinyl)amino]ethyl]-2,3-dimethoxyphenol.
What is the SMILES notation for 5-[2-diethoxyphosphoryl-1-[(2,6-dimethyl-3-pyridinyl)amino]ethyl]-2,3-dimethoxyphenol?
The canonical SMILES for 5-[2-diethoxyphosphoryl-1-[(2,6-dimethyl-3-pyridinyl)amino]ethyl]-2,3-dimethoxyphenol is CCOP(=O)(CC(Nc1ccc(C)nc1C)c1cc(O)c(OC)c(OC)c1)OCC.
What is the InChIKey of 5-[2-diethoxyphosphoryl-1-[(2,6-dimethyl-3-pyridinyl)amino]ethyl]-2,3-dimethoxyphenol?
The InChIKey is XYEGVCUSPUKQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N2O6P/c1-7-28-30(25,29-8-2)13-18(23-17-10-9-14(3)22-15(17)4)16-11-19(24)21(27-6)20(12-16)26-5/h9-12,18,23-24H,7-8,13H2,1-6H3.
What are the key properties of 5-[2-diethoxyphosphoryl-1-[(2,6-dimethyl-3-pyridinyl)amino]ethyl]-2,3-dimethoxyphenol?
5-[2-diethoxyphosphoryl-1-[(2,6-dimethyl-3-pyridinyl)amino]ethyl]-2,3-dimethoxyphenol has a molecular weight of 438.46 g/mol, XLogP of 4.84, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-diethoxyphosphoryl-1-[(2,6-dimethyl-3-pyridinyl)amino]ethyl]-2,3-dimethoxyphenol is sourced from PubChem (CID 87971475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).