4-amino-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-3-methoxybenzamide

C27H31N5O8 — CID 156883114

About 4-amino-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-3-methoxybenzamide

4-amino-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-3-methoxybenzamide (PubChem CID 156883114) has the molecular formula C27H31N5O8 and a molecular weight of 553.57 g/mol. Its IUPAC name is 4-amino-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-amino-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-3-methoxybenzamide
• PubChem CID: 156883114
• Molecular Formula: C27H31N5O8
• Molecular Weight: 553.57 g/mol
• Exact Mass: 553.22
• IUPAC Name: 4-amino-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)ccc1N
• InChI: InChI=1S/C27H31N5O8/c1-38-21-15-16(5-6-18(21)28)24(34)30-10-12-40-14-13-39-11-9-29-19-4-2-3-17-23(19)27(37)32(26(17)36)20-7-8-22(33)31-25(20)35/h2-6,15,20,29H,7-14,28H2,1H3,(H,30,34)(H,31,33,35)
• InChIKey: YYFFFIVEGFDIHY-UHFFFAOYSA-N
• XLogP: 0.55
• TPSA: 178.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.57
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-amino-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-3-methoxybenzamide (CID 156883114) is 4-amino-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-3-methoxybenzamide.

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

The canonical SMILES for 4-amino-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-3-methoxybenzamide is COc1cc(C(=O)NCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)ccc1N.

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

The InChIKey is YYFFFIVEGFDIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O8/c1-38-21-15-16(5-6-18(21)28)24(34)30-10-12-40-14-13-39-11-9-29-19-4-2-3-17-23(19)27(37)32(26(17)36)20-7-8-22(33)31-25(20)35/h2-6,15,20,29H,7-14,28H2,1H3,(H,30,34)(H,31,33,35).

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

4-amino-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-3-methoxybenzamide has a molecular weight of 553.57 g/mol, XLogP of 0.55, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-3-methoxybenzamide is sourced from PubChem (CID 156883114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).