4-[diethoxyphosphoryl-(pyridin-3-ylmethylamino)methyl]-2,6-dimethoxyphenol

C19H27N2O6P — CID 15463407

IUPAC4-[diethoxyphosphoryl-(pyridin-3-ylmethylamino)methyl]-2,6-dimethoxyphenol
SMILESCCOP(=O)(OCC)C(NCc1cccnc1)c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C19H27N2O6P/c1-5-26-28(23,27-6-2)19(21-13-14-8-7-9-20-12-14)15-10-16(24-3)18(22)17(11-15)25-4/h7-12,19,21-22H,5-6,13H2,1-4H3
InChIKeyYHGMWLBDTCXJTL-UHFFFAOYSA-N
MW410.41 g/mol
LogP3.86
Rot. Bonds11

About 4-[diethoxyphosphoryl-(pyridin-3-ylmethylamino)methyl]-2,6-dimethoxyphenol

4-[diethoxyphosphoryl-(pyridin-3-ylmethylamino)methyl]-2,6-dimethoxyphenol (PubChem CID 15463407) has the molecular formula C19H27N2O6P and a molecular weight of 410.41 g/mol. Its IUPAC name is 4-[diethoxyphosphoryl-(pyridin-3-ylmethylamino)methyl]-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-[diethoxyphosphoryl-(pyridin-3-ylmethylamino)methyl]-2,6-dimethoxyphenol
PubChem CID15463407
Molecular FormulaC19H27N2O6P
Molecular Weight410.41 g/mol
Exact Mass410.16
IUPAC Name4-[diethoxyphosphoryl-(pyridin-3-ylmethylamino)methyl]-2,6-dimethoxyphenol
SMILESCCOP(=O)(OCC)C(NCc1cccnc1)c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C19H27N2O6P/c1-5-26-28(23,27-6-2)19(21-13-14-8-7-9-20-12-14)15-10-16(24-3)18(22)17(11-15)25-4/h7-12,19,21-22H,5-6,13H2,1-4H3
InChIKeyYHGMWLBDTCXJTL-UHFFFAOYSA-N
XLogP3.86
TPSA99.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 53.86
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

(1S)-1-(3,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)propan-1-amine
CID 948867
4-(1-diethoxyphosphoryl-2-pyridin-3-ylethyl)-2,6-dimethylphenol
CID 87871953
4-(1-dimethoxyphosphoryl-2-pyridin-3-ylethyl)-2-methoxy-6-methylphenol
CID 87871788
1-(3-amino-4-methoxyphenyl)-2-(pyridin-3-ylmethylamino)butan-1-one
CID 82258463
4-[1-di(propan-2-yl)phosphoryl-2-pyridin-3-ylethyl]-2-methoxy-6-methylphenol
CID 10237295
4-(1-diethoxyphosphoryl-2-pyrazin-2-yliminoethyl)-2,6-dimethoxyphenol
CID 91549736
[4-[2-diethoxyphosphoryl-1-(pyridin-3-ylamino)ethyl]-2,6-dimethoxyphenyl]methanol
CID 10180695
1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-N-(pyridin-3-ylmethyl)ethanamine
CID 51086161
(2S,3S)-3-methyl-N-(pyridin-3-ylmethyl)pentan-2-amine
CID 28672035
4-[diethoxyphosphoryl-(4-pyridin-2-ylpiperazin-1-yl)methyl]-2,6-dimethoxyphenol
CID 10389753
2-(2-methoxy-5-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 110767628
methyl (2S)-2-(pyridin-3-ylmethylamino)propanoate
CID 43723601

Frequently Asked Questions

What is the IUPAC name of 4-[diethoxyphosphoryl-(pyridin-3-ylmethylamino)methyl]-2,6-dimethoxyphenol?
The IUPAC name of 4-[diethoxyphosphoryl-(pyridin-3-ylmethylamino)methyl]-2,6-dimethoxyphenol (CID 15463407) is 4-[diethoxyphosphoryl-(pyridin-3-ylmethylamino)methyl]-2,6-dimethoxyphenol.
What is the SMILES notation for 4-[diethoxyphosphoryl-(pyridin-3-ylmethylamino)methyl]-2,6-dimethoxyphenol?
The canonical SMILES for 4-[diethoxyphosphoryl-(pyridin-3-ylmethylamino)methyl]-2,6-dimethoxyphenol is CCOP(=O)(OCC)C(NCc1cccnc1)c1cc(OC)c(O)c(OC)c1.
What is the InChIKey of 4-[diethoxyphosphoryl-(pyridin-3-ylmethylamino)methyl]-2,6-dimethoxyphenol?
The InChIKey is YHGMWLBDTCXJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N2O6P/c1-5-26-28(23,27-6-2)19(21-13-14-8-7-9-20-12-14)15-10-16(24-3)18(22)17(11-15)25-4/h7-12,19,21-22H,5-6,13H2,1-4H3.
What are the key properties of 4-[diethoxyphosphoryl-(pyridin-3-ylmethylamino)methyl]-2,6-dimethoxyphenol?
4-[diethoxyphosphoryl-(pyridin-3-ylmethylamino)methyl]-2,6-dimethoxyphenol has a molecular weight of 410.41 g/mol, XLogP of 3.86, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[diethoxyphosphoryl-(pyridin-3-ylmethylamino)methyl]-2,6-dimethoxyphenol is sourced from PubChem (CID 15463407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).