2-[2-[3-[[6-(2-hydroxy-4-methylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethoxy]acetic acid

C21H28N4O4 — CID 178140824

IUPAC2-[2-[3-[[6-(2-hydroxy-4-methylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethoxy]acetic acid
SMILESCc1ccc(-c2nnc(NC3CCCN(CCOCC(=O)O)C3)cc2C)c(O)c1
InChIInChI=1S/C21H28N4O4/c1-14-5-6-17(18(26)10-14)21-15(2)11-19(23-24-21)22-16-4-3-7-25(12-16)8-9-29-13-20(27)28/h5-6,10-11,16,26H,3-4,7-9,12-13H2,1-2H3,(H,22,23)(H,27,28)
InChIKeyLZLYWYDAJOIMCF-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.44
Rot. Bonds8

About 2-[2-[3-[[6-(2-hydroxy-4-methylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethoxy]acetic acid

2-[2-[3-[[6-(2-hydroxy-4-methylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethoxy]acetic acid (PubChem CID 178140824) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[2-[3-[[6-(2-hydroxy-4-methylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[[6-(2-hydroxy-4-methylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethoxy]acetic acid
PubChem CID178140824
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name2-[2-[3-[[6-(2-hydroxy-4-methylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethoxy]acetic acid
SMILESCc1ccc(-c2nnc(NC3CCCN(CCOCC(=O)O)C3)cc2C)c(O)c1
InChIInChI=1S/C21H28N4O4/c1-14-5-6-17(18(26)10-14)21-15(2)11-19(23-24-21)22-16-4-3-7-25(12-16)8-9-29-13-20(27)28/h5-6,10-11,16,26H,3-4,7-9,12-13H2,1-2H3,(H,22,23)(H,27,28)
InChIKeyLZLYWYDAJOIMCF-UHFFFAOYSA-N
XLogP2.44
TPSA107.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.44
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

2-[2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethoxy]acetic acid
CID 178140776
3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoic acid
CID 171838220
2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid
CID 178141032
3-[(3R)-3-[[6-(2-hydroxy-4-methoxyphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]-2-methylpropanoic acid
CID 178140377
2-[6-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride
CID 171837886
4-fluoro-1-[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-3-ol
CID 171837916
2-[4-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-phenylphenol
CID 170442310
1-(3-hydroxyazetidin-1-yl)-2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanone
CID 171838068
2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid
CID 175435225
2-[3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid
CID 175435226
2-[4-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-methylsulfonylphenol
CID 170442521
2-[4-[[1-(2-methoxyethyl)piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-methylphenol
CID 170166407

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[6-(2-hydroxy-4-methylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethoxy]acetic acid?
The IUPAC name of 2-[2-[3-[[6-(2-hydroxy-4-methylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethoxy]acetic acid (CID 178140824) is 2-[2-[3-[[6-(2-hydroxy-4-methylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[3-[[6-(2-hydroxy-4-methylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[3-[[6-(2-hydroxy-4-methylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethoxy]acetic acid is Cc1ccc(-c2nnc(NC3CCCN(CCOCC(=O)O)C3)cc2C)c(O)c1.
What is the InChIKey of 2-[2-[3-[[6-(2-hydroxy-4-methylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethoxy]acetic acid?
The InChIKey is LZLYWYDAJOIMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-14-5-6-17(18(26)10-14)21-15(2)11-19(23-24-21)22-16-4-3-7-25(12-16)8-9-29-13-20(27)28/h5-6,10-11,16,26H,3-4,7-9,12-13H2,1-2H3,(H,22,23)(H,27,28).
What are the key properties of 2-[2-[3-[[6-(2-hydroxy-4-methylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethoxy]acetic acid?
2-[2-[3-[[6-(2-hydroxy-4-methylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethoxy]acetic acid has a molecular weight of 400.48 g/mol, XLogP of 2.44, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[[6-(2-hydroxy-4-methylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethoxy]acetic acid is sourced from PubChem (CID 178140824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).