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

C24H27N3O3 — CID 18452607

IUPAC2-[4-[(5,6-diphenylpyrazin-2-yl)-ethylamino]butoxy]acetic acid
SMILESCCN(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C24H27N3O3/c1-2-27(15-9-10-16-30-18-22(28)29)21-17-25-23(19-11-5-3-6-12-19)24(26-21)20-13-7-4-8-14-20/h3-8,11-14,17H,2,9-10,15-16,18H2,1H3,(H,28,29)
InChIKeyYLSSLUSGTJRYKH-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.52
Rot. Bonds11

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

2-[4-[(5,6-diphenylpyrazin-2-yl)-ethylamino]butoxy]acetic acid (PubChem CID 18452607) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-[4-[(5,6-diphenylpyrazin-2-yl)-ethylamino]butoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(5,6-diphenylpyrazin-2-yl)-ethylamino]butoxy]acetic acid
PubChem CID18452607
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name2-[4-[(5,6-diphenylpyrazin-2-yl)-ethylamino]butoxy]acetic acid
SMILESCCN(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C24H27N3O3/c1-2-27(15-9-10-16-30-18-22(28)29)21-17-25-23(19-11-5-3-6-12-19)24(26-21)20-13-7-4-8-14-20/h3-8,11-14,17H,2,9-10,15-16,18H2,1H3,(H,28,29)
InChIKeyYLSSLUSGTJRYKH-UHFFFAOYSA-N
XLogP4.52
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.52
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)-ethylamino]butoxy]acetic acid?
The IUPAC name of 2-[4-[(5,6-diphenylpyrazin-2-yl)-ethylamino]butoxy]acetic acid (CID 18452607) is 2-[4-[(5,6-diphenylpyrazin-2-yl)-ethylamino]butoxy]acetic acid.
What is the SMILES notation for 2-[4-[(5,6-diphenylpyrazin-2-yl)-ethylamino]butoxy]acetic acid?
The canonical SMILES for 2-[4-[(5,6-diphenylpyrazin-2-yl)-ethylamino]butoxy]acetic acid is CCN(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of 2-[4-[(5,6-diphenylpyrazin-2-yl)-ethylamino]butoxy]acetic acid?
The InChIKey is YLSSLUSGTJRYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-2-27(15-9-10-16-30-18-22(28)29)21-17-25-23(19-11-5-3-6-12-19)24(26-21)20-13-7-4-8-14-20/h3-8,11-14,17H,2,9-10,15-16,18H2,1H3,(H,28,29).
What are the key properties of 2-[4-[(5,6-diphenylpyrazin-2-yl)-ethylamino]butoxy]acetic acid?
2-[4-[(5,6-diphenylpyrazin-2-yl)-ethylamino]butoxy]acetic acid has a molecular weight of 405.50 g/mol, XLogP of 4.52, 11 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)-ethylamino]butoxy]acetic acid is sourced from PubChem (CID 18452607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).