2-[4-[(5,6-diphenylpyrazin-2-yl)-methylamino]butoxy]acetic acid

C23H25N3O3 — CID 10222052

IUPAC2-[4-[(5,6-diphenylpyrazin-2-yl)-methylamino]butoxy]acetic acid
SMILESCN(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C23H25N3O3/c1-26(14-8-9-15-29-17-21(27)28)20-16-24-22(18-10-4-2-5-11-18)23(25-20)19-12-6-3-7-13-19/h2-7,10-13,16H,8-9,14-15,17H2,1H3,(H,27,28)
InChIKeyWPZXTFRRQFGRER-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.13
Rot. Bonds10

About 2-[4-[(5,6-diphenylpyrazin-2-yl)-methylamino]butoxy]acetic acid

2-[4-[(5,6-diphenylpyrazin-2-yl)-methylamino]butoxy]acetic acid (PubChem CID 10222052) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-[4-[(5,6-diphenylpyrazin-2-yl)-methylamino]butoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(5,6-diphenylpyrazin-2-yl)-methylamino]butoxy]acetic acid
PubChem CID10222052
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name2-[4-[(5,6-diphenylpyrazin-2-yl)-methylamino]butoxy]acetic acid
SMILESCN(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C23H25N3O3/c1-26(14-8-9-15-29-17-21(27)28)20-16-24-22(18-10-4-2-5-11-18)23(25-20)19-12-6-3-7-13-19/h2-7,10-13,16H,8-9,14-15,17H2,1H3,(H,27,28)
InChIKeyWPZXTFRRQFGRER-UHFFFAOYSA-N
XLogP4.13
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.13
H-Bond Donors ≤ 51
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 2-[4-[(5,6-diphenylpyrazin-2-yl)-methylamino]butoxy]acetic acid?
The IUPAC name of 2-[4-[(5,6-diphenylpyrazin-2-yl)-methylamino]butoxy]acetic acid (CID 10222052) is 2-[4-[(5,6-diphenylpyrazin-2-yl)-methylamino]butoxy]acetic acid.
What is the SMILES notation for 2-[4-[(5,6-diphenylpyrazin-2-yl)-methylamino]butoxy]acetic acid?
The canonical SMILES for 2-[4-[(5,6-diphenylpyrazin-2-yl)-methylamino]butoxy]acetic acid is CN(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of 2-[4-[(5,6-diphenylpyrazin-2-yl)-methylamino]butoxy]acetic acid?
The InChIKey is WPZXTFRRQFGRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-26(14-8-9-15-29-17-21(27)28)20-16-24-22(18-10-4-2-5-11-18)23(25-20)19-12-6-3-7-13-19/h2-7,10-13,16H,8-9,14-15,17H2,1H3,(H,27,28).
What are the key properties of 2-[4-[(5,6-diphenylpyrazin-2-yl)-methylamino]butoxy]acetic acid?
2-[4-[(5,6-diphenylpyrazin-2-yl)-methylamino]butoxy]acetic acid has a molecular weight of 391.47 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5,6-diphenylpyrazin-2-yl)-methylamino]butoxy]acetic acid is sourced from PubChem (CID 10222052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).