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

C25H27N3O3 — CID 18452649

IUPAC2-[4-[(5,6-diphenylpyrazin-2-yl)-prop-2-enylamino]butoxy]acetic acid
SMILESC=CCN(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C25H27N3O3/c1-2-15-28(16-9-10-17-31-19-23(29)30)22-18-26-24(20-11-5-3-6-12-20)25(27-22)21-13-7-4-8-14-21/h2-8,11-14,18H,1,9-10,15-17,19H2,(H,29,30)
InChIKeyIRYICMUWJNKPSW-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.68
Rot. Bonds12

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

2-[4-[(5,6-diphenylpyrazin-2-yl)-prop-2-enylamino]butoxy]acetic acid (PubChem CID 18452649) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[4-[(5,6-diphenylpyrazin-2-yl)-prop-2-enylamino]butoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(5,6-diphenylpyrazin-2-yl)-prop-2-enylamino]butoxy]acetic acid
PubChem CID18452649
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name2-[4-[(5,6-diphenylpyrazin-2-yl)-prop-2-enylamino]butoxy]acetic acid
SMILESC=CCN(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C25H27N3O3/c1-2-15-28(16-9-10-17-31-19-23(29)30)22-18-26-24(20-11-5-3-6-12-20)25(27-22)21-13-7-4-8-14-21/h2-8,11-14,18H,1,9-10,15-17,19H2,(H,29,30)
InChIKeyIRYICMUWJNKPSW-UHFFFAOYSA-N
XLogP4.68
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5,6-diphenylpyrazin-2-yl)-prop-2-enylamino]butoxy]acetic acid?
The IUPAC name of 2-[4-[(5,6-diphenylpyrazin-2-yl)-prop-2-enylamino]butoxy]acetic acid (CID 18452649) is 2-[4-[(5,6-diphenylpyrazin-2-yl)-prop-2-enylamino]butoxy]acetic acid.
What is the SMILES notation for 2-[4-[(5,6-diphenylpyrazin-2-yl)-prop-2-enylamino]butoxy]acetic acid?
The canonical SMILES for 2-[4-[(5,6-diphenylpyrazin-2-yl)-prop-2-enylamino]butoxy]acetic acid is C=CCN(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of 2-[4-[(5,6-diphenylpyrazin-2-yl)-prop-2-enylamino]butoxy]acetic acid?
The InChIKey is IRYICMUWJNKPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-2-15-28(16-9-10-17-31-19-23(29)30)22-18-26-24(20-11-5-3-6-12-20)25(27-22)21-13-7-4-8-14-21/h2-8,11-14,18H,1,9-10,15-17,19H2,(H,29,30).
What are the key properties of 2-[4-[(5,6-diphenylpyrazin-2-yl)-prop-2-enylamino]butoxy]acetic acid?
2-[4-[(5,6-diphenylpyrazin-2-yl)-prop-2-enylamino]butoxy]acetic acid has a molecular weight of 417.51 g/mol, XLogP of 4.68, 12 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)-prop-2-enylamino]butoxy]acetic acid is sourced from PubChem (CID 18452649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).