3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide;ethane;molecular hydrogen

C21H38N2O8 — CID 162430872

About 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide;ethane;molecular hydrogen

3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide;ethane;molecular hydrogen (PubChem CID 162430872) has the molecular formula C21H38N2O8 and a molecular weight of 446.54 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide;ethane;molecular hydrogen.

Molecular Properties

• Compound Name: 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide;ethane;molecular hydrogen
• PubChem CID: 162430872
• Molecular Formula: C21H38N2O8
• Molecular Weight: 446.54 g/mol
• Exact Mass: 446.26
• IUPAC Name: 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide;ethane;molecular hydrogen
• SMILES: CC.CC(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O.[H][H]
• InChI: InChI=1S/C19H30N2O8.C2H6.H2/c1-16(22)5-8-26-10-12-28-14-15-29-13-11-27-9-6-20-17(23)4-7-21-18(24)2-3-19(21)25;1-2;/h2-3H,4-15H2,1H3,(H,20,23);1-2H3;1H
• InChIKey: MUIFOOFEXOMEEY-UHFFFAOYSA-N
• XLogP: 0.74
• TPSA: 120.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.54
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide;ethane;molecular hydrogen?

The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide;ethane;molecular hydrogen (CID 162430872) is 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide;ethane;molecular hydrogen.

What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide;ethane;molecular hydrogen?

The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide;ethane;molecular hydrogen is CC.CC(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O.[H][H].

What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide;ethane;molecular hydrogen?

The InChIKey is MUIFOOFEXOMEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O8.C2H6.H2/c1-16(22)5-8-26-10-12-28-14-15-29-13-11-27-9-6-20-17(23)4-7-21-18(24)2-3-19(21)25;1-2;/h2-3H,4-15H2,1H3,(H,20,23);1-2H3;1H.

What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide;ethane;molecular hydrogen?

3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide;ethane;molecular hydrogen has a molecular weight of 446.54 g/mol, XLogP of 0.74, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide;ethane;molecular hydrogen is sourced from PubChem (CID 162430872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).