N-[2-[2-[3-acetyl-2-[(2,6-dioxopiperidin-3-yl)carbamoyl]anilino]ethoxy]ethyl]-2-iodo-3-methylbenzamide

C26H29IN4O6 — CID 167088649

About N-[2-[2-[3-acetyl-2-[(2,6-dioxopiperidin-3-yl)carbamoyl]anilino]ethoxy]ethyl]-2-iodo-3-methylbenzamide

N-[2-[2-[3-acetyl-2-[(2,6-dioxopiperidin-3-yl)carbamoyl]anilino]ethoxy]ethyl]-2-iodo-3-methylbenzamide (PubChem CID 167088649) has the molecular formula C26H29IN4O6 and a molecular weight of 620.44 g/mol. Its IUPAC name is N-[2-[2-[3-acetyl-2-[(2,6-dioxopiperidin-3-yl)carbamoyl]anilino]ethoxy]ethyl]-2-iodo-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-[2-[3-acetyl-2-[(2,6-dioxopiperidin-3-yl)carbamoyl]anilino]ethoxy]ethyl]-2-iodo-3-methylbenzamide
• PubChem CID: 167088649
• Molecular Formula: C26H29IN4O6
• Molecular Weight: 620.44 g/mol
• Exact Mass: 620.11
• IUPAC Name: N-[2-[2-[3-acetyl-2-[(2,6-dioxopiperidin-3-yl)carbamoyl]anilino]ethoxy]ethyl]-2-iodo-3-methylbenzamide
• SMILES: CC(=O)c1cccc(NCCOCCNC(=O)c2cccc(C)c2I)c1C(=O)NC1CCC(=O)NC1=O
• InChI: InChI=1S/C26H29IN4O6/c1-15-5-3-7-18(23(15)27)24(34)29-12-14-37-13-11-28-19-8-4-6-17(16(2)32)22(19)26(36)30-20-9-10-21(33)31-25(20)35/h3-8,20,28H,9-14H2,1-2H3,(H,29,34)(H,30,36)(H,31,33,35)
• InChIKey: BTMSRRPRCFCCTB-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 142.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.44
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-acetyl-2-[(2,6-dioxopiperidin-3-yl)carbamoyl]anilino]ethoxy]ethyl]-2-iodo-3-methylbenzamide?

The IUPAC name of N-[2-[2-[3-acetyl-2-[(2,6-dioxopiperidin-3-yl)carbamoyl]anilino]ethoxy]ethyl]-2-iodo-3-methylbenzamide (CID 167088649) is N-[2-[2-[3-acetyl-2-[(2,6-dioxopiperidin-3-yl)carbamoyl]anilino]ethoxy]ethyl]-2-iodo-3-methylbenzamide.

What is the SMILES notation for N-[2-[2-[3-acetyl-2-[(2,6-dioxopiperidin-3-yl)carbamoyl]anilino]ethoxy]ethyl]-2-iodo-3-methylbenzamide?

The canonical SMILES for N-[2-[2-[3-acetyl-2-[(2,6-dioxopiperidin-3-yl)carbamoyl]anilino]ethoxy]ethyl]-2-iodo-3-methylbenzamide is CC(=O)c1cccc(NCCOCCNC(=O)c2cccc(C)c2I)c1C(=O)NC1CCC(=O)NC1=O.

What is the InChIKey of N-[2-[2-[3-acetyl-2-[(2,6-dioxopiperidin-3-yl)carbamoyl]anilino]ethoxy]ethyl]-2-iodo-3-methylbenzamide?

The InChIKey is BTMSRRPRCFCCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29IN4O6/c1-15-5-3-7-18(23(15)27)24(34)29-12-14-37-13-11-28-19-8-4-6-17(16(2)32)22(19)26(36)30-20-9-10-21(33)31-25(20)35/h3-8,20,28H,9-14H2,1-2H3,(H,29,34)(H,30,36)(H,31,33,35).

What are the key properties of N-[2-[2-[3-acetyl-2-[(2,6-dioxopiperidin-3-yl)carbamoyl]anilino]ethoxy]ethyl]-2-iodo-3-methylbenzamide?

N-[2-[2-[3-acetyl-2-[(2,6-dioxopiperidin-3-yl)carbamoyl]anilino]ethoxy]ethyl]-2-iodo-3-methylbenzamide has a molecular weight of 620.44 g/mol, XLogP of 2.20, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[3-acetyl-2-[(2,6-dioxopiperidin-3-yl)carbamoyl]anilino]ethoxy]ethyl]-2-iodo-3-methylbenzamide is sourced from PubChem (CID 167088649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).