1-cycloheptyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea

C20H27N3O4 — CID 18564547

About 1-cycloheptyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea

1-cycloheptyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 18564547) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 1-cycloheptyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-cycloheptyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
• PubChem CID: 18564547
• Molecular Formula: C20H27N3O4
• Molecular Weight: 373.45 g/mol
• Exact Mass: 373.20
• IUPAC Name: 1-cycloheptyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
• SMILES: O=C(NC1CCCCCC1)NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1
• InChI: InChI=1S/C20H27N3O4/c24-19-11-15(22-20(25)21-14-5-3-1-2-4-6-14)13-23(19)16-7-8-17-18(12-16)27-10-9-26-17/h7-8,12,14-15H,1-6,9-11,13H2,(H2,21,22,25)
• InChIKey: WQAWESZPQMELER-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.45
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea?

The IUPAC name of 1-cycloheptyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea (CID 18564547) is 1-cycloheptyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea.

What is the SMILES notation for 1-cycloheptyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea?

The canonical SMILES for 1-cycloheptyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea is O=C(NC1CCCCCC1)NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1.

What is the InChIKey of 1-cycloheptyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea?

The InChIKey is WQAWESZPQMELER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c24-19-11-15(22-20(25)21-14-5-3-1-2-4-6-14)13-23(19)16-7-8-17-18(12-16)27-10-9-26-17/h7-8,12,14-15H,1-6,9-11,13H2,(H2,21,22,25).

What are the key properties of 1-cycloheptyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea?

1-cycloheptyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 373.45 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cycloheptyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 18564547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).