4-[4-(5-amino-6-benzylpyrazin-2-yl)phenoxy]butanoic acid

C21H21N3O3 — CID 174458677

IUPAC4-[4-(5-amino-6-benzylpyrazin-2-yl)phenoxy]butanoic acid
SMILESNc1ncc(-c2ccc(OCCCC(=O)O)cc2)nc1Cc1ccccc1
InChIInChI=1S/C21H21N3O3/c22-21-18(13-15-5-2-1-3-6-15)24-19(14-23-21)16-8-10-17(11-9-16)27-12-4-7-20(25)26/h1-3,5-6,8-11,14H,4,7,12-13H2,(H2,22,23)(H,25,26)
InChIKeyUUEUOOYUCBHTPI-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.56
Rot. Bonds8

About 4-[4-(5-amino-6-benzylpyrazin-2-yl)phenoxy]butanoic acid

4-[4-(5-amino-6-benzylpyrazin-2-yl)phenoxy]butanoic acid (PubChem CID 174458677) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-[4-(5-amino-6-benzylpyrazin-2-yl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-(5-amino-6-benzylpyrazin-2-yl)phenoxy]butanoic acid
PubChem CID174458677
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name4-[4-(5-amino-6-benzylpyrazin-2-yl)phenoxy]butanoic acid
SMILESNc1ncc(-c2ccc(OCCCC(=O)O)cc2)nc1Cc1ccccc1
InChIInChI=1S/C21H21N3O3/c22-21-18(13-15-5-2-1-3-6-15)24-19(14-23-21)16-8-10-17(11-9-16)27-12-4-7-20(25)26/h1-3,5-6,8-11,14H,4,7,12-13H2,(H2,22,23)(H,25,26)
InChIKeyUUEUOOYUCBHTPI-UHFFFAOYSA-N
XLogP3.56
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-amino-6-benzylpyrazin-2-yl)phenoxy]butanoic acid?
The IUPAC name of 4-[4-(5-amino-6-benzylpyrazin-2-yl)phenoxy]butanoic acid (CID 174458677) is 4-[4-(5-amino-6-benzylpyrazin-2-yl)phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-(5-amino-6-benzylpyrazin-2-yl)phenoxy]butanoic acid?
The canonical SMILES for 4-[4-(5-amino-6-benzylpyrazin-2-yl)phenoxy]butanoic acid is Nc1ncc(-c2ccc(OCCCC(=O)O)cc2)nc1Cc1ccccc1.
What is the InChIKey of 4-[4-(5-amino-6-benzylpyrazin-2-yl)phenoxy]butanoic acid?
The InChIKey is UUEUOOYUCBHTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c22-21-18(13-15-5-2-1-3-6-15)24-19(14-23-21)16-8-10-17(11-9-16)27-12-4-7-20(25)26/h1-3,5-6,8-11,14H,4,7,12-13H2,(H2,22,23)(H,25,26).
What are the key properties of 4-[4-(5-amino-6-benzylpyrazin-2-yl)phenoxy]butanoic acid?
4-[4-(5-amino-6-benzylpyrazin-2-yl)phenoxy]butanoic acid has a molecular weight of 363.42 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-amino-6-benzylpyrazin-2-yl)phenoxy]butanoic acid is sourced from PubChem (CID 174458677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).