N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-(2-prop-2-ynoxyethoxy)propanamide

C14H18N2O5 — CID 172937368

About N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-(2-prop-2-ynoxyethoxy)propanamide

N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-(2-prop-2-ynoxyethoxy)propanamide (PubChem CID 172937368) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-(2-prop-2-ynoxyethoxy)propanamide.

Molecular Properties

• Compound Name: N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-(2-prop-2-ynoxyethoxy)propanamide
• PubChem CID: 172937368
• Molecular Formula: C14H18N2O5
• Molecular Weight: 294.31 g/mol
• Exact Mass: 294.12
• IUPAC Name: N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-(2-prop-2-ynoxyethoxy)propanamide
• SMILES: C#CCOCCOCCC(=O)NCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C14H18N2O5/c1-2-8-20-10-11-21-9-5-12(17)15-6-7-16-13(18)3-4-14(16)19/h1,3-4H,5-11H2,(H,15,17)
• InChIKey: STXDMPNBYSQNJR-UHFFFAOYSA-N
• XLogP: -0.92
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	294.31
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-(2-prop-2-ynoxyethoxy)propanamide?

The IUPAC name of N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-(2-prop-2-ynoxyethoxy)propanamide (CID 172937368) is N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-(2-prop-2-ynoxyethoxy)propanamide.

What is the SMILES notation for N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-(2-prop-2-ynoxyethoxy)propanamide?

The canonical SMILES for N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-(2-prop-2-ynoxyethoxy)propanamide is C#CCOCCOCCC(=O)NCCN1C(=O)C=CC1=O.

What is the InChIKey of N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-(2-prop-2-ynoxyethoxy)propanamide?

The InChIKey is STXDMPNBYSQNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-2-8-20-10-11-21-9-5-12(17)15-6-7-16-13(18)3-4-14(16)19/h1,3-4H,5-11H2,(H,15,17).

What are the key properties of N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-(2-prop-2-ynoxyethoxy)propanamide?

N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-(2-prop-2-ynoxyethoxy)propanamide has a molecular weight of 294.31 g/mol, XLogP of -0.92, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-(2-prop-2-ynoxyethoxy)propanamide is sourced from PubChem (CID 172937368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).