1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]-3-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]phenyl]urea

C31H42N6O7 — CID 156528211

About 1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]-3-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]phenyl]urea

1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]-3-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]phenyl]urea (PubChem CID 156528211) has the molecular formula C31H42N6O7 and a molecular weight of 610.71 g/mol. Its IUPAC name is 1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]-3-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]-3-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]phenyl]urea
• PubChem CID: 156528211
• Molecular Formula: C31H42N6O7
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.31
• IUPAC Name: 1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]-3-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]phenyl]urea
• SMILES: CCCOCCOCCOCCNc1ccc(NC(=O)NCCNc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1
• InChI: InChI=1S/C31H42N6O7/c1-2-14-42-16-18-44-19-17-43-15-13-33-23-3-5-24(6-4-23)35-31(41)34-12-11-32-25-7-8-26-22(20-25)21-37(30(26)40)27-9-10-28(38)36-29(27)39/h3-8,20,27,32-33H,2,9-19,21H2,1H3,(H2,34,35,41)(H,36,38,39)
• InChIKey: NHPKXWGDTYNKLP-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 159.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]-3-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]phenyl]urea?

The IUPAC name of 1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]-3-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]phenyl]urea (CID 156528211) is 1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]-3-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]phenyl]urea.

What is the SMILES notation for 1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]-3-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]phenyl]urea?

The canonical SMILES for 1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]-3-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]phenyl]urea is CCCOCCOCCOCCNc1ccc(NC(=O)NCCNc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1.

What is the InChIKey of 1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]-3-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]phenyl]urea?

The InChIKey is NHPKXWGDTYNKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O7/c1-2-14-42-16-18-44-19-17-43-15-13-33-23-3-5-24(6-4-23)35-31(41)34-12-11-32-25-7-8-26-22(20-25)21-37(30(26)40)27-9-10-28(38)36-29(27)39/h3-8,20,27,32-33H,2,9-19,21H2,1H3,(H2,34,35,41)(H,36,38,39).

What are the key properties of 1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]-3-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]phenyl]urea?

1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]-3-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]phenyl]urea has a molecular weight of 610.71 g/mol, XLogP of 2.55, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]-3-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]phenyl]urea is sourced from PubChem (CID 156528211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).