methyl 2-[4-[(5,6-diphenylpyrazin-2-yl)-methylamino]but-2-enoxy]acetate

C24H25N3O3 — CID 69355173

IUPACmethyl 2-[4-[(5,6-diphenylpyrazin-2-yl)-methylamino]but-2-enoxy]acetate
SMILESCOC(=O)COCC=CCN(C)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C24H25N3O3/c1-27(15-9-10-16-30-18-22(28)29-2)21-17-25-23(19-11-5-3-6-12-19)24(26-21)20-13-7-4-8-14-20/h3-14,17H,15-16,18H2,1-2H3
InChIKeyBQABAOQBCACDBP-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.99
Rot. Bonds9

About methyl 2-[4-[(5,6-diphenylpyrazin-2-yl)-methylamino]but-2-enoxy]acetate

methyl 2-[4-[(5,6-diphenylpyrazin-2-yl)-methylamino]but-2-enoxy]acetate (PubChem CID 69355173) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is methyl 2-[4-[(5,6-diphenylpyrazin-2-yl)-methylamino]but-2-enoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(5,6-diphenylpyrazin-2-yl)-methylamino]but-2-enoxy]acetate
PubChem CID69355173
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Namemethyl 2-[4-[(5,6-diphenylpyrazin-2-yl)-methylamino]but-2-enoxy]acetate
SMILESCOC(=O)COCC=CCN(C)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C24H25N3O3/c1-27(15-9-10-16-30-18-22(28)29-2)21-17-25-23(19-11-5-3-6-12-19)24(26-21)20-13-7-4-8-14-20/h3-14,17H,15-16,18H2,1-2H3
InChIKeyBQABAOQBCACDBP-UHFFFAOYSA-N
XLogP3.99
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 2-[4-[(5,6-diphenylpyrazin-2-yl)-methylamino]but-2-enoxy]acetate?
The IUPAC name of methyl 2-[4-[(5,6-diphenylpyrazin-2-yl)-methylamino]but-2-enoxy]acetate (CID 69355173) is methyl 2-[4-[(5,6-diphenylpyrazin-2-yl)-methylamino]but-2-enoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(5,6-diphenylpyrazin-2-yl)-methylamino]but-2-enoxy]acetate?
The canonical SMILES for methyl 2-[4-[(5,6-diphenylpyrazin-2-yl)-methylamino]but-2-enoxy]acetate is COC(=O)COCC=CCN(C)c1cnc(-c2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of methyl 2-[4-[(5,6-diphenylpyrazin-2-yl)-methylamino]but-2-enoxy]acetate?
The InChIKey is BQABAOQBCACDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-27(15-9-10-16-30-18-22(28)29-2)21-17-25-23(19-11-5-3-6-12-19)24(26-21)20-13-7-4-8-14-20/h3-14,17H,15-16,18H2,1-2H3.
What are the key properties of methyl 2-[4-[(5,6-diphenylpyrazin-2-yl)-methylamino]but-2-enoxy]acetate?
methyl 2-[4-[(5,6-diphenylpyrazin-2-yl)-methylamino]but-2-enoxy]acetate has a molecular weight of 403.48 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(5,6-diphenylpyrazin-2-yl)-methylamino]but-2-enoxy]acetate is sourced from PubChem (CID 69355173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).