4-[1-diethoxyphosphoryl-2-[(2,6-dimethyl-3-pyridinyl)amino]ethyl]-2-methoxyphenol

C20H29N2O5P — CID 10294875

IUPAC4-[1-diethoxyphosphoryl-2-[(2,6-dimethyl-3-pyridinyl)amino]ethyl]-2-methoxyphenol
SMILESCCOP(=O)(OCC)C(CNc1ccc(C)nc1C)c1ccc(O)c(OC)c1
InChIInChI=1S/C20H29N2O5P/c1-6-26-28(24,27-7-2)20(16-9-11-18(23)19(12-16)25-5)13-21-17-10-8-14(3)22-15(17)4/h8-12,20-21,23H,6-7,13H2,1-5H3
InChIKeyCCWWHJRGFKEYBA-UHFFFAOYSA-N
MW408.44 g/mol
LogP4.83
Rot. Bonds10

About 4-[1-diethoxyphosphoryl-2-[(2,6-dimethyl-3-pyridinyl)amino]ethyl]-2-methoxyphenol

4-[1-diethoxyphosphoryl-2-[(2,6-dimethyl-3-pyridinyl)amino]ethyl]-2-methoxyphenol (PubChem CID 10294875) has the molecular formula C20H29N2O5P and a molecular weight of 408.44 g/mol. Its IUPAC name is 4-[1-diethoxyphosphoryl-2-[(2,6-dimethyl-3-pyridinyl)amino]ethyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[1-diethoxyphosphoryl-2-[(2,6-dimethyl-3-pyridinyl)amino]ethyl]-2-methoxyphenol
PubChem CID10294875
Molecular FormulaC20H29N2O5P
Molecular Weight408.44 g/mol
Exact Mass408.18
IUPAC Name4-[1-diethoxyphosphoryl-2-[(2,6-dimethyl-3-pyridinyl)amino]ethyl]-2-methoxyphenol
SMILESCCOP(=O)(OCC)C(CNc1ccc(C)nc1C)c1ccc(O)c(OC)c1
InChIInChI=1S/C20H29N2O5P/c1-6-26-28(24,27-7-2)20(16-9-11-18(23)19(12-16)25-5)13-21-17-10-8-14(3)22-15(17)4/h8-12,20-21,23H,6-7,13H2,1-5H3
InChIKeyCCWWHJRGFKEYBA-UHFFFAOYSA-N
XLogP4.83
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[amino(diethoxyphosphoryl)methyl]-2-methoxyphenol
CID 102231282
5-[2-diethoxyphosphoryl-1-[(2,6-dimethyl-3-pyridinyl)amino]ethyl]-2,3-dimethoxyphenol
CID 87971475
5-[1-[(2,6-dimethyl-3-pyridinyl)amino]propan-2-yl]-2-methylphenol
CID 59073560
4-[(E)-1-diethoxyphosphoryl-2-[(2,6-dimethyl-3-pyridinyl)amino]ethenyl]-2-methoxy-6-methylphenol
CID 10180426
4-[4-(4-hydroxyphenyl)hexan-3-yl]-2-methoxyphenol
CID 21123610
2-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenol
CID 162399742
4-[1-[ethoxy(ethylamino)phosphoryl]-2-[(5-methylpyrazin-2-yl)amino]ethyl]-2-methylphenol
CID 11291880
2-methoxy-4-[1-(2-methoxyethylamino)ethyl]phenol
CID 43190162
4-[2-[(2,6-dimethyl-3-pyridinyl)amino]-1-(1-sulfanylidene-1λ5-phospholan-1-yl)ethyl]-2-methylphenol
CID 11383244
4-[1-(2-ethoxyethylamino)ethyl]-2-methoxyphenol
CID 43590855
ethyl 2-cyano-3-dimethoxyphosphoryl-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 15853140
(R)-diethoxyphosphoryl-(3-ethoxy-4-methoxyphenyl)methanamine
CID 171192311

Frequently Asked Questions

What is the IUPAC name of 4-[1-diethoxyphosphoryl-2-[(2,6-dimethyl-3-pyridinyl)amino]ethyl]-2-methoxyphenol?
The IUPAC name of 4-[1-diethoxyphosphoryl-2-[(2,6-dimethyl-3-pyridinyl)amino]ethyl]-2-methoxyphenol (CID 10294875) is 4-[1-diethoxyphosphoryl-2-[(2,6-dimethyl-3-pyridinyl)amino]ethyl]-2-methoxyphenol.
What is the SMILES notation for 4-[1-diethoxyphosphoryl-2-[(2,6-dimethyl-3-pyridinyl)amino]ethyl]-2-methoxyphenol?
The canonical SMILES for 4-[1-diethoxyphosphoryl-2-[(2,6-dimethyl-3-pyridinyl)amino]ethyl]-2-methoxyphenol is CCOP(=O)(OCC)C(CNc1ccc(C)nc1C)c1ccc(O)c(OC)c1.
What is the InChIKey of 4-[1-diethoxyphosphoryl-2-[(2,6-dimethyl-3-pyridinyl)amino]ethyl]-2-methoxyphenol?
The InChIKey is CCWWHJRGFKEYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N2O5P/c1-6-26-28(24,27-7-2)20(16-9-11-18(23)19(12-16)25-5)13-21-17-10-8-14(3)22-15(17)4/h8-12,20-21,23H,6-7,13H2,1-5H3.
What are the key properties of 4-[1-diethoxyphosphoryl-2-[(2,6-dimethyl-3-pyridinyl)amino]ethyl]-2-methoxyphenol?
4-[1-diethoxyphosphoryl-2-[(2,6-dimethyl-3-pyridinyl)amino]ethyl]-2-methoxyphenol has a molecular weight of 408.44 g/mol, XLogP of 4.83, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-diethoxyphosphoryl-2-[(2,6-dimethyl-3-pyridinyl)amino]ethyl]-2-methoxyphenol is sourced from PubChem (CID 10294875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).