4-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;buta-1,3-diene;ethane

C29H45N3O7 — CID 145382150

About 4-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;buta-1,3-diene;ethane

4-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;buta-1,3-diene;ethane (PubChem CID 145382150) has the molecular formula C29H45N3O7 and a molecular weight of 547.69 g/mol. Its IUPAC name is 4-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;buta-1,3-diene;ethane.

Molecular Properties

• Compound Name: 4-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;buta-1,3-diene;ethane
• PubChem CID: 145382150
• Molecular Formula: C29H45N3O7
• Molecular Weight: 547.69 g/mol
• Exact Mass: 547.33
• IUPAC Name: 4-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;buta-1,3-diene;ethane
• SMILES: C=CC=C.CC.CC(CCC(=O)NC=O)N1C(=O)c2cccc(CCCOCCOCCOCCN)c2C1=O
• InChI: InChI=1S/C23H33N3O7.C4H6.C2H6/c1-17(7-8-20(28)25-16-27)26-22(29)19-6-2-4-18(21(19)23(26)30)5-3-10-31-12-14-33-15-13-32-11-9-24;1-3-4-2;1-2/h2,4,6,16-17H,3,5,7-15,24H2,1H3,(H,25,27,28);3-4H,1-2H2;1-2H3
• InChIKey: LGIZCLDUAYENGE-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 137.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.69
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;buta-1,3-diene;ethane?

The IUPAC name of 4-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;buta-1,3-diene;ethane (CID 145382150) is 4-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;buta-1,3-diene;ethane.

What is the SMILES notation for 4-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;buta-1,3-diene;ethane?

The canonical SMILES for 4-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;buta-1,3-diene;ethane is C=CC=C.CC.CC(CCC(=O)NC=O)N1C(=O)c2cccc(CCCOCCOCCOCCN)c2C1=O.

What is the InChIKey of 4-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;buta-1,3-diene;ethane?

The InChIKey is LGIZCLDUAYENGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O7.C4H6.C2H6/c1-17(7-8-20(28)25-16-27)26-22(29)19-6-2-4-18(21(19)23(26)30)5-3-10-31-12-14-33-15-13-32-11-9-24;1-3-4-2;1-2/h2,4,6,16-17H,3,5,7-15,24H2,1H3,(H,25,27,28);3-4H,1-2H2;1-2H3.

What are the key properties of 4-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;buta-1,3-diene;ethane?

4-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;buta-1,3-diene;ethane has a molecular weight of 547.69 g/mol, XLogP of 3.05, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;buta-1,3-diene;ethane is sourced from PubChem (CID 145382150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).