N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-methylidenebutanediamide

C26H31N7O9 — CID 156769887

About N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-methylidenebutanediamide

N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-methylidenebutanediamide (PubChem CID 156769887) has the molecular formula C26H31N7O9 and a molecular weight of 585.57 g/mol. Its IUPAC name is N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-methylidenebutanediamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-methylidenebutanediamide
• PubChem CID: 156769887
• Molecular Formula: C26H31N7O9
• Molecular Weight: 585.57 g/mol
• Exact Mass: 585.22
• IUPAC Name: N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-methylidenebutanediamide
• SMILES: C=C(CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)NCCOCCOCCOCCN=[N+]=[N-]
• InChI: InChI=1S/C26H31N7O9/c1-16(23(36)28-7-9-40-11-13-42-14-12-41-10-8-29-32-27)15-21(35)30-18-4-2-3-17-22(18)26(39)33(25(17)38)19-5-6-20(34)31-24(19)37/h2-4,19H,1,5-15H2,(H,28,36)(H,30,35)(H,31,34,37)
• InChIKey: HPUNFYZVZBDPAS-UHFFFAOYSA-N
• XLogP: 0.45
• TPSA: 218.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.57
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-methylidenebutanediamide?

The IUPAC name of N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-methylidenebutanediamide (CID 156769887) is N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-methylidenebutanediamide.

What is the SMILES notation for N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-methylidenebutanediamide?

The canonical SMILES for N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-methylidenebutanediamide is C=C(CC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)NCCOCCOCCOCCN=[N+]=[N-].

What is the InChIKey of N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-methylidenebutanediamide?

The InChIKey is HPUNFYZVZBDPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O9/c1-16(23(36)28-7-9-40-11-13-42-14-12-41-10-8-29-32-27)15-21(35)30-18-4-2-3-17-22(18)26(39)33(25(17)38)19-5-6-20(34)31-24(19)37/h2-4,19H,1,5-15H2,(H,28,36)(H,30,35)(H,31,34,37).

What are the key properties of N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-methylidenebutanediamide?

N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-methylidenebutanediamide has a molecular weight of 585.57 g/mol, XLogP of 0.45, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-methylidenebutanediamide is sourced from PubChem (CID 156769887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).