4-[[4-(1,3-benzodioxol-4-yl)-6-(5-bromo-2-hydroxyphenyl)-2-pyridinyl]amino]butanoic acid

C22H19BrN2O5 — CID 137290777

IUPAC4-[[4-(1,3-benzodioxol-4-yl)-6-(5-bromo-2-hydroxyphenyl)-2-pyridinyl]amino]butanoic acid
SMILESO=C(O)CCCNc1cc(-c2cccc3c2OCO3)cc(-c2cc(Br)ccc2O)n1
InChIInChI=1S/C22H19BrN2O5/c23-14-6-7-18(26)16(11-14)17-9-13(10-20(25-17)24-8-2-5-21(27)28)15-3-1-4-19-22(15)30-12-29-19/h1,3-4,6-7,9-11,26H,2,5,8,12H2,(H,24,25)(H,27,28)
InChIKeyICBKXPVVBHBORD-UHFFFAOYSA-N
MW471.31 g/mol
LogP4.89
Rot. Bonds7

About 4-[[4-(1,3-benzodioxol-4-yl)-6-(5-bromo-2-hydroxyphenyl)-2-pyridinyl]amino]butanoic acid

4-[[4-(1,3-benzodioxol-4-yl)-6-(5-bromo-2-hydroxyphenyl)-2-pyridinyl]amino]butanoic acid (PubChem CID 137290777) has the molecular formula C22H19BrN2O5 and a molecular weight of 471.31 g/mol. Its IUPAC name is 4-[[4-(1,3-benzodioxol-4-yl)-6-(5-bromo-2-hydroxyphenyl)-2-pyridinyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(1,3-benzodioxol-4-yl)-6-(5-bromo-2-hydroxyphenyl)-2-pyridinyl]amino]butanoic acid
PubChem CID137290777
Molecular FormulaC22H19BrN2O5
Molecular Weight471.31 g/mol
Exact Mass470.05
IUPAC Name4-[[4-(1,3-benzodioxol-4-yl)-6-(5-bromo-2-hydroxyphenyl)-2-pyridinyl]amino]butanoic acid
SMILESO=C(O)CCCNc1cc(-c2cccc3c2OCO3)cc(-c2cc(Br)ccc2O)n1
InChIInChI=1S/C22H19BrN2O5/c23-14-6-7-18(26)16(11-14)17-9-13(10-20(25-17)24-8-2-5-21(27)28)15-3-1-4-19-22(15)30-12-29-19/h1,3-4,6-7,9-11,26H,2,5,8,12H2,(H,24,25)(H,27,28)
InChIKeyICBKXPVVBHBORD-UHFFFAOYSA-N
XLogP4.89
TPSA100.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.31
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[4-(1,3-benzodioxol-4-yl)-6-(5-bromo-2-hydroxyphenyl)-2-pyridinyl]amino]butanoic acid with MolForge

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Related Compounds

4-[[4-(1,3-benzodioxol-4-yl)-6-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]amino]butanoic acid
CID 137307293
2-[4-(1,3-benzodioxol-4-yl)-6-(3-hydroxypropylamino)-2-pyridinyl]-4-chlorophenol
CID 137307258
2-[4-(1,3-benzodioxol-4-yl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methoxyphenol
CID 137307325
N-[2-[[4-(1,3-benzodioxol-4-yl)-6-(2-hydroxy-4-methoxyphenyl)-2-pyridinyl]amino]ethyl]acetamide
CID 137307327
4-bromo-2-[4-(2-chlorophenyl)-6-(2-morpholin-4-ylethylamino)-2-pyridinyl]phenol
CID 137306843
4-bromo-2-[4-(2,3-difluorophenyl)-6-[2-(1H-imidazol-5-yl)ethylamino]-2-pyridinyl]phenol
CID 137307230
2-[4-(1,3-benzodioxol-4-yl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-pyridinyl]-5-methoxyphenol
CID 137307343
1-[4-(1,3-benzodioxol-4-yl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]pyrrolidin-3-ol
CID 137307121
3-(1,3-benzodioxol-4-ylcarbamoylamino)propanoic acid
CID 122089295
6-(1,3-benzodioxol-4-ylmethylamino)-6-oxohexanoic acid
CID 61211522
6-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-yl)quinoline-4-carboxylic acid
CID 3674997
N-(1,3-benzodioxol-4-ylmethyl)-2,4-dibromobenzamide
CID 103882622

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3-benzodioxol-4-yl)-6-(5-bromo-2-hydroxyphenyl)-2-pyridinyl]amino]butanoic acid?
The IUPAC name of 4-[[4-(1,3-benzodioxol-4-yl)-6-(5-bromo-2-hydroxyphenyl)-2-pyridinyl]amino]butanoic acid (CID 137290777) is 4-[[4-(1,3-benzodioxol-4-yl)-6-(5-bromo-2-hydroxyphenyl)-2-pyridinyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-(1,3-benzodioxol-4-yl)-6-(5-bromo-2-hydroxyphenyl)-2-pyridinyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-(1,3-benzodioxol-4-yl)-6-(5-bromo-2-hydroxyphenyl)-2-pyridinyl]amino]butanoic acid is O=C(O)CCCNc1cc(-c2cccc3c2OCO3)cc(-c2cc(Br)ccc2O)n1.
What is the InChIKey of 4-[[4-(1,3-benzodioxol-4-yl)-6-(5-bromo-2-hydroxyphenyl)-2-pyridinyl]amino]butanoic acid?
The InChIKey is ICBKXPVVBHBORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O5/c23-14-6-7-18(26)16(11-14)17-9-13(10-20(25-17)24-8-2-5-21(27)28)15-3-1-4-19-22(15)30-12-29-19/h1,3-4,6-7,9-11,26H,2,5,8,12H2,(H,24,25)(H,27,28).
What are the key properties of 4-[[4-(1,3-benzodioxol-4-yl)-6-(5-bromo-2-hydroxyphenyl)-2-pyridinyl]amino]butanoic acid?
4-[[4-(1,3-benzodioxol-4-yl)-6-(5-bromo-2-hydroxyphenyl)-2-pyridinyl]amino]butanoic acid has a molecular weight of 471.31 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,3-benzodioxol-4-yl)-6-(5-bromo-2-hydroxyphenyl)-2-pyridinyl]amino]butanoic acid is sourced from PubChem (CID 137290777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).