2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butoxy]acetamide;ethane

C27H36N4O2 — CID 145272192

IUPAC2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butoxy]acetamide;ethane
SMILESCC.CC(C)N(CCCCOCC(N)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C25H30N4O2.C2H6/c1-19(2)29(15-9-10-16-31-18-22(26)30)23-17-27-24(20-11-5-3-6-12-20)25(28-23)21-13-7-4-8-14-21;1-2/h3-8,11-14,17,19H,9-10,15-16,18H2,1-2H3,(H2,26,30);1-2H3
InChIKeyXBMGRUHMTCEACJ-UHFFFAOYSA-N
MW448.61 g/mol
LogP5.33
Rot. Bonds11

About 2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butoxy]acetamide;ethane

2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butoxy]acetamide;ethane (PubChem CID 145272192) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butoxy]acetamide;ethane.

Molecular Properties

Compound Name2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butoxy]acetamide;ethane
PubChem CID145272192
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Name2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butoxy]acetamide;ethane
SMILESCC.CC(C)N(CCCCOCC(N)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C25H30N4O2.C2H6/c1-19(2)29(15-9-10-16-31-18-22(26)30)23-17-27-24(20-11-5-3-6-12-20)25(28-23)21-13-7-4-8-14-21;1-2/h3-8,11-14,17,19H,9-10,15-16,18H2,1-2H3,(H2,26,30);1-2H3
InChIKeyXBMGRUHMTCEACJ-UHFFFAOYSA-N
XLogP5.33
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 55.33
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)-propan-2-ylamino]butoxy]acetamide;ethane?
The IUPAC name of 2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butoxy]acetamide;ethane (CID 145272192) is 2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butoxy]acetamide;ethane.
What is the SMILES notation for 2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butoxy]acetamide;ethane?
The canonical SMILES for 2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butoxy]acetamide;ethane is CC.CC(C)N(CCCCOCC(N)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of 2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butoxy]acetamide;ethane?
The InChIKey is XBMGRUHMTCEACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2.C2H6/c1-19(2)29(15-9-10-16-31-18-22(26)30)23-17-27-24(20-11-5-3-6-12-20)25(28-23)21-13-7-4-8-14-21;1-2/h3-8,11-14,17,19H,9-10,15-16,18H2,1-2H3,(H2,26,30);1-2H3.
What are the key properties of 2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butoxy]acetamide;ethane?
2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butoxy]acetamide;ethane has a molecular weight of 448.61 g/mol, XLogP of 5.33, 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)-propan-2-ylamino]butoxy]acetamide;ethane is sourced from PubChem (CID 145272192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).