3-[8-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione

C21H29N5O6 — CID 170209294

About 3-[8-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione

3-[8-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione (PubChem CID 170209294) has the molecular formula C21H29N5O6 and a molecular weight of 447.49 g/mol. Its IUPAC name is 3-[8-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[8-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione
• PubChem CID: 170209294
• Molecular Formula: C21H29N5O6
• Molecular Weight: 447.49 g/mol
• Exact Mass: 447.21
• IUPAC Name: 3-[8-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione
• SMILES: NCCOCCOCCOCCNc1cccc2cnn(C3CCC(=O)NC3=O)c(=O)c12
• InChI: InChI=1S/C21H29N5O6/c22-6-8-30-10-12-32-13-11-31-9-7-23-16-3-1-2-15-14-24-26(21(29)19(15)16)17-4-5-18(27)25-20(17)28/h1-3,14,17,23H,4-13,22H2,(H,25,27,28)
• InChIKey: AEAIKXWTELSRJE-UHFFFAOYSA-N
• XLogP: -0.21
• TPSA: 146.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.49
LogP ≤ 5	-0.21
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[8-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[8-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione (CID 170209294) is 3-[8-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[8-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[8-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione is NCCOCCOCCOCCNc1cccc2cnn(C3CCC(=O)NC3=O)c(=O)c12.

What is the InChIKey of 3-[8-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione?

The InChIKey is AEAIKXWTELSRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O6/c22-6-8-30-10-12-32-13-11-31-9-7-23-16-3-1-2-15-14-24-26(21(29)19(15)16)17-4-5-18(27)25-20(17)28/h1-3,14,17,23H,4-13,22H2,(H,25,27,28).

What are the key properties of 3-[8-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione?

3-[8-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione has a molecular weight of 447.49 g/mol, XLogP of -0.21, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170209294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).