N-[2-[4-(3,5-dioxo-1,2,4-triazolidin-4-yl)-2-methoxyphenoxy]ethyl]-3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanamide

C23H32N4O9 — CID 146026223

About N-[2-[4-(3,5-dioxo-1,2,4-triazolidin-4-yl)-2-methoxyphenoxy]ethyl]-3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanamide

N-[2-[4-(3,5-dioxo-1,2,4-triazolidin-4-yl)-2-methoxyphenoxy]ethyl]-3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanamide (PubChem CID 146026223) has the molecular formula C23H32N4O9 and a molecular weight of 508.53 g/mol. Its IUPAC name is N-[2-[4-(3,5-dioxo-1,2,4-triazolidin-4-yl)-2-methoxyphenoxy]ethyl]-3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanamide.

Molecular Properties

• Compound Name: N-[2-[4-(3,5-dioxo-1,2,4-triazolidin-4-yl)-2-methoxyphenoxy]ethyl]-3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanamide
• PubChem CID: 146026223
• Molecular Formula: C23H32N4O9
• Molecular Weight: 508.53 g/mol
• Exact Mass: 508.22
• IUPAC Name: N-[2-[4-(3,5-dioxo-1,2,4-triazolidin-4-yl)-2-methoxyphenoxy]ethyl]-3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanamide
• SMILES: C#CCOCCOCCOCCOCCC(=O)NCCOc1ccc(-n2c(=O)[nH][nH]c2=O)cc1OC
• InChI: InChI=1S/C23H32N4O9/c1-3-8-32-11-13-34-15-16-35-14-12-33-9-6-21(28)24-7-10-36-19-5-4-18(17-20(19)31-2)27-22(29)25-26-23(27)30/h1,4-5,17H,6-16H2,2H3,(H,24,28)(H,25,29)(H,26,30)
• InChIKey: WWMWQNARGRUYDG-UHFFFAOYSA-N
• XLogP: -0.55
• TPSA: 155.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,5-dioxo-1,2,4-triazolidin-4-yl)-2-methoxyphenoxy]ethyl]-3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanamide?

The IUPAC name of N-[2-[4-(3,5-dioxo-1,2,4-triazolidin-4-yl)-2-methoxyphenoxy]ethyl]-3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanamide (CID 146026223) is N-[2-[4-(3,5-dioxo-1,2,4-triazolidin-4-yl)-2-methoxyphenoxy]ethyl]-3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanamide.

What is the SMILES notation for N-[2-[4-(3,5-dioxo-1,2,4-triazolidin-4-yl)-2-methoxyphenoxy]ethyl]-3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanamide?

The canonical SMILES for N-[2-[4-(3,5-dioxo-1,2,4-triazolidin-4-yl)-2-methoxyphenoxy]ethyl]-3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanamide is C#CCOCCOCCOCCOCCC(=O)NCCOc1ccc(-n2c(=O)[nH][nH]c2=O)cc1OC.

What is the InChIKey of N-[2-[4-(3,5-dioxo-1,2,4-triazolidin-4-yl)-2-methoxyphenoxy]ethyl]-3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanamide?

The InChIKey is WWMWQNARGRUYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O9/c1-3-8-32-11-13-34-15-16-35-14-12-33-9-6-21(28)24-7-10-36-19-5-4-18(17-20(19)31-2)27-22(29)25-26-23(27)30/h1,4-5,17H,6-16H2,2H3,(H,24,28)(H,25,29)(H,26,30).

What are the key properties of N-[2-[4-(3,5-dioxo-1,2,4-triazolidin-4-yl)-2-methoxyphenoxy]ethyl]-3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanamide?

N-[2-[4-(3,5-dioxo-1,2,4-triazolidin-4-yl)-2-methoxyphenoxy]ethyl]-3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanamide has a molecular weight of 508.53 g/mol, XLogP of -0.55, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(3,5-dioxo-1,2,4-triazolidin-4-yl)-2-methoxyphenoxy]ethyl]-3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanamide is sourced from PubChem (CID 146026223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).