1-[[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol

C20H28N2O6 — CID 54039338

IUPAC1-[[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol
SMILESCOc1ccccc1OCCNCC(O)COc1c(C)ncc(CO)c1CO
InChIInChI=1S/C20H28N2O6/c1-14-20(17(12-24)15(11-23)9-22-14)28-13-16(25)10-21-7-8-27-19-6-4-3-5-18(19)26-2/h3-6,9,16,21,23-25H,7-8,10-13H2,1-2H3
InChIKeyLLFSRHZTWRJCBS-UHFFFAOYSA-N
MW392.45 g/mol
LogP0.79
Rot. Bonds12

About 1-[[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol

1-[[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol (PubChem CID 54039338) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is 1-[[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-[[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol
PubChem CID54039338
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name1-[[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol
SMILESCOc1ccccc1OCCNCC(O)COc1c(C)ncc(CO)c1CO
InChIInChI=1S/C20H28N2O6/c1-14-20(17(12-24)15(11-23)9-22-14)28-13-16(25)10-21-7-8-27-19-6-4-3-5-18(19)26-2/h3-6,9,16,21,23-25H,7-8,10-13H2,1-2H3
InChIKeyLLFSRHZTWRJCBS-UHFFFAOYSA-N
XLogP0.79
TPSA113.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol with MolForge

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Related Compounds

(2S)-1-[2-(2-methoxyphenoxy)ethylamino]-3-propoxypropan-2-ol
CID 125487777
[5-[2-hydroxy-3-[2-(2-methylphenoxy)ethylamino]propoxy]-6-methyl-4-(methylcarbamoyloxymethyl)-3-pyridinyl]methyl N-methylcarbamate
CID 20508702
1-[[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol
CID 54364426
1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol
CID 2585
1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol;hydrochloride
CID 11419372
1-[2-(2-methoxyphenoxy)ethylamino]-4-methylpentan-2-ol
CID 107152431
4-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-1-methoxybutan-2-ol
CID 106246755
1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol;propan-2-ol;hydrobromide
CID 11376246
(2R)-1-[(E)-hex-3-enoxy]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol
CID 125487765
1-(1H-indazol-6-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol
CID 72710965
2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propanamide
CID 106174794
1-(1-adamantyloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol
CID 72711820

Frequently Asked Questions

What is the IUPAC name of 1-[[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol?
The IUPAC name of 1-[[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol (CID 54039338) is 1-[[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol.
What is the SMILES notation for 1-[[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol?
The canonical SMILES for 1-[[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol is COc1ccccc1OCCNCC(O)COc1c(C)ncc(CO)c1CO.
What is the InChIKey of 1-[[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol?
The InChIKey is LLFSRHZTWRJCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-14-20(17(12-24)15(11-23)9-22-14)28-13-16(25)10-21-7-8-27-19-6-4-3-5-18(19)26-2/h3-6,9,16,21,23-25H,7-8,10-13H2,1-2H3.
What are the key properties of 1-[[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol?
1-[[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol has a molecular weight of 392.45 g/mol, XLogP of 0.79, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol is sourced from PubChem (CID 54039338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).