2-[4-(1,3-benzodioxol-4-yl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methoxyphenol

C22H22N2O5 — CID 137307325

IUPAC2-[4-(1,3-benzodioxol-4-yl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methoxyphenol
SMILESCOc1ccc(-c2cc(-c3cccc4c3OCO4)cc(NCCCO)n2)c(O)c1
InChIInChI=1S/C22H22N2O5/c1-27-15-6-7-17(19(26)12-15)18-10-14(11-21(24-18)23-8-3-9-25)16-4-2-5-20-22(16)29-13-28-20/h2,4-7,10-12,25-26H,3,8-9,13H2,1H3,(H,23,24)
InChIKeyJFYFHHMANWCPMQ-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.65
Rot. Bonds7

About 2-[4-(1,3-benzodioxol-4-yl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methoxyphenol

2-[4-(1,3-benzodioxol-4-yl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methoxyphenol (PubChem CID 137307325) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-4-yl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-4-yl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methoxyphenol
PubChem CID137307325
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name2-[4-(1,3-benzodioxol-4-yl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methoxyphenol
SMILESCOc1ccc(-c2cc(-c3cccc4c3OCO4)cc(NCCCO)n2)c(O)c1
InChIInChI=1S/C22H22N2O5/c1-27-15-6-7-17(19(26)12-15)18-10-14(11-21(24-18)23-8-3-9-25)16-4-2-5-20-22(16)29-13-28-20/h2,4-7,10-12,25-26H,3,8-9,13H2,1H3,(H,23,24)
InChIKeyJFYFHHMANWCPMQ-UHFFFAOYSA-N
XLogP3.65
TPSA93.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[4-(1,3-benzodioxol-4-yl)-6-(2-hydroxy-4-methoxyphenyl)-2-pyridinyl]amino]ethyl]acetamide
CID 137307327
2-[4-(1,3-benzodioxol-4-yl)-6-[2-(1H-imidazol-5-yl)ethylamino]-2-pyridinyl]-5-methoxyphenol
CID 137307329
2-[4-(1,3-benzodioxol-4-yl)-6-(3-hydroxypropylamino)-2-pyridinyl]-4-chlorophenol
CID 137307258
2-[4-(1,3-benzodioxol-4-yl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-pyridinyl]-5-methoxyphenol
CID 137307343
4-[[4-(1,3-benzodioxol-4-yl)-6-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]amino]butanoic acid
CID 137307293
4-[[4-(1,3-benzodioxol-4-yl)-6-(5-bromo-2-hydroxyphenyl)-2-pyridinyl]amino]butanoic acid
CID 137290777
2-[4-(4-chloro-3-fluorophenyl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methoxyphenol
CID 137290858
2-[4-(4-chloro-3-fluorophenyl)-6-(3-methoxypropylamino)-2-pyridinyl]-5-methoxyphenol
CID 137290856
2-[4-(4-chloro-3-fluorophenyl)-6-(3-propan-2-yloxypropylamino)-2-pyridinyl]-5-methoxyphenol
CID 137290865
2-[4-(2-chloro-6-fluorophenyl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]-5-methoxyphenol
CID 137307091
1-[4-(1,3-benzodioxol-4-yl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]pyrrolidin-3-ol
CID 137307121
4-chloro-2-[4-(2-chloro-6-fluorophenyl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methylphenol
CID 137306942

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-4-yl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methoxyphenol?
The IUPAC name of 2-[4-(1,3-benzodioxol-4-yl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methoxyphenol (CID 137307325) is 2-[4-(1,3-benzodioxol-4-yl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methoxyphenol.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-4-yl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methoxyphenol?
The canonical SMILES for 2-[4-(1,3-benzodioxol-4-yl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methoxyphenol is COc1ccc(-c2cc(-c3cccc4c3OCO4)cc(NCCCO)n2)c(O)c1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-4-yl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methoxyphenol?
The InChIKey is JFYFHHMANWCPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-27-15-6-7-17(19(26)12-15)18-10-14(11-21(24-18)23-8-3-9-25)16-4-2-5-20-22(16)29-13-28-20/h2,4-7,10-12,25-26H,3,8-9,13H2,1H3,(H,23,24).
What are the key properties of 2-[4-(1,3-benzodioxol-4-yl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methoxyphenol?
2-[4-(1,3-benzodioxol-4-yl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methoxyphenol has a molecular weight of 394.43 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-4-yl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methoxyphenol is sourced from PubChem (CID 137307325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).