1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[2-(methylamino)ethyl]urea

C₁₀H₁₆N₄O₃ — CID 142400579

About 1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[2-(methylamino)ethyl]urea

1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[2-(methylamino)ethyl]urea (PubChem CID 142400579) has the molecular formula C₁₀H₁₆N₄O₃ and a molecular weight of 240.26 g/mol. Its IUPAC name is 1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[2-(methylamino)ethyl]urea.

Molecular Properties

• Compound Name: 1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[2-(methylamino)ethyl]urea
• PubChem CID: 142400579
• Molecular Formula: C₁₀H₁₆N₄O₃
• Molecular Weight: 240.26 g/mol
• Exact Mass: 240.12
• IUPAC Name: 1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[2-(methylamino)ethyl]urea
• SMILES: CNCCNC(=O)NCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C10H16N4O3/c1-11-4-5-12-10(17)13-6-7-14-8(15)2-3-9(14)16/h2-3,11H,4-7H2,1H3,(H2,12,13,17)
• InChIKey: OQNOPPUJQCTOHK-UHFFFAOYSA-N
• XLogP: -1.57
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	240.26
LogP ≤ 5	-1.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[2-(methylamino)ethyl]urea?

The IUPAC name of 1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[2-(methylamino)ethyl]urea (CID 142400579) is 1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[2-(methylamino)ethyl]urea.

What is the SMILES notation for 1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[2-(methylamino)ethyl]urea?

The canonical SMILES for 1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[2-(methylamino)ethyl]urea is CNCCNC(=O)NCCN1C(=O)C=CC1=O.

What is the InChIKey of 1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[2-(methylamino)ethyl]urea?

The InChIKey is OQNOPPUJQCTOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-11-4-5-12-10(17)13-6-7-14-8(15)2-3-9(14)16/h2-3,11H,4-7H2,1H3,(H2,12,13,17).

What are the key properties of 1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[2-(methylamino)ethyl]urea?

1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[2-(methylamino)ethyl]urea has a molecular weight of 240.26 g/mol, XLogP of -1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[2-(methylamino)ethyl]urea is sourced from PubChem (CID 142400579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142400579 — identifiers, structure, computed properties (public domain)

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