4-[[4-(1,3-benzodioxol-4-yl)-6-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]amino]butanoic acid

C23H22N2O6 — CID 137307293

IUPAC4-[[4-(1,3-benzodioxol-4-yl)-6-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]amino]butanoic acid
SMILESCOc1cc(-c2cc(-c3cccc4c3OCO4)cc(NCCCC(=O)O)n2)ccc1O
InChIInChI=1S/C23H22N2O6/c1-29-20-11-14(7-8-18(20)26)17-10-15(12-21(25-17)24-9-3-6-22(27)28)16-4-2-5-19-23(16)31-13-30-19/h2,4-5,7-8,10-12,26H,3,6,9,13H2,1H3,(H,24,25)(H,27,28)
InChIKeyIIYIFJKXTFJRQF-UHFFFAOYSA-N
MW422.44 g/mol
LogP4.14
Rot. Bonds8

About 4-[[4-(1,3-benzodioxol-4-yl)-6-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]amino]butanoic acid

4-[[4-(1,3-benzodioxol-4-yl)-6-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]amino]butanoic acid (PubChem CID 137307293) has the molecular formula C23H22N2O6 and a molecular weight of 422.44 g/mol. Its IUPAC name is 4-[[4-(1,3-benzodioxol-4-yl)-6-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(1,3-benzodioxol-4-yl)-6-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]amino]butanoic acid
PubChem CID137307293
Molecular FormulaC23H22N2O6
Molecular Weight422.44 g/mol
Exact Mass422.15
IUPAC Name4-[[4-(1,3-benzodioxol-4-yl)-6-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]amino]butanoic acid
SMILESCOc1cc(-c2cc(-c3cccc4c3OCO4)cc(NCCCC(=O)O)n2)ccc1O
InChIInChI=1S/C23H22N2O6/c1-29-20-11-14(7-8-18(20)26)17-10-15(12-21(25-17)24-9-3-6-22(27)28)16-4-2-5-19-23(16)31-13-30-19/h2,4-5,7-8,10-12,26H,3,6,9,13H2,1H3,(H,24,25)(H,27,28)
InChIKeyIIYIFJKXTFJRQF-UHFFFAOYSA-N
XLogP4.14
TPSA110.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-(1,3-benzodioxol-4-yl)-6-(5-bromo-2-hydroxyphenyl)-2-pyridinyl]amino]butanoic acid
CID 137290777
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
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
2-[4-(1,3-benzodioxol-4-yl)phenyl]-2-methoxyacetic acid
CID 167948703
4-[[6-chloro-2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylimidazo[1,2-a]pyridin-3-yl]amino]butanoic acid
CID 166617858
4-(5-methoxy-1,3-benzodioxol-4-yl)butanoic acid
CID 117348701
4-[6-(butan-2-ylamino)-4-(2-prop-2-enoxyphenyl)-2-pyridinyl]-2-methoxyphenol
CID 137306969
[8-(acetyloxymethyl)-9-(4-hydroxy-3-methoxyphenyl)benzo[g][1,3]benzodioxol-7-yl]methyl acetate
CID 71583984
2-methoxy-4-[6-(1-phenylpropylamino)pyrazin-2-yl]phenol
CID 135428154

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3-benzodioxol-4-yl)-6-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]amino]butanoic acid?
The IUPAC name of 4-[[4-(1,3-benzodioxol-4-yl)-6-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]amino]butanoic acid (CID 137307293) is 4-[[4-(1,3-benzodioxol-4-yl)-6-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-(1,3-benzodioxol-4-yl)-6-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-(1,3-benzodioxol-4-yl)-6-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]amino]butanoic acid is COc1cc(-c2cc(-c3cccc4c3OCO4)cc(NCCCC(=O)O)n2)ccc1O.
What is the InChIKey of 4-[[4-(1,3-benzodioxol-4-yl)-6-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]amino]butanoic acid?
The InChIKey is IIYIFJKXTFJRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6/c1-29-20-11-14(7-8-18(20)26)17-10-15(12-21(25-17)24-9-3-6-22(27)28)16-4-2-5-19-23(16)31-13-30-19/h2,4-5,7-8,10-12,26H,3,6,9,13H2,1H3,(H,24,25)(H,27,28).
What are the key properties of 4-[[4-(1,3-benzodioxol-4-yl)-6-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]amino]butanoic acid?
4-[[4-(1,3-benzodioxol-4-yl)-6-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]amino]butanoic acid has a molecular weight of 422.44 g/mol, XLogP of 4.14, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,3-benzodioxol-4-yl)-6-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]amino]butanoic acid is sourced from PubChem (CID 137307293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).