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

C17H23N3O4 — CID 18572732

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

1-butan-2-yl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 18572732) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-butan-2-yl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-butan-2-yl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
• PubChem CID: 18572732
• Molecular Formula: C17H23N3O4
• Molecular Weight: 333.39 g/mol
• Exact Mass: 333.17
• IUPAC Name: 1-butan-2-yl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
• SMILES: CCC(C)NC(=O)NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1
• InChI: InChI=1S/C17H23N3O4/c1-3-11(2)18-17(22)19-12-8-16(21)20(10-12)13-4-5-14-15(9-13)24-7-6-23-14/h4-5,9,11-12H,3,6-8,10H2,1-2H3,(H2,18,19,22)
• InChIKey: WSSUHZWVMJKPRB-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.39
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-butan-2-yl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea (CID 18572732) is 1-butan-2-yl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea.

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

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

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

The InChIKey is WSSUHZWVMJKPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-3-11(2)18-17(22)19-12-8-16(21)20(10-12)13-4-5-14-15(9-13)24-7-6-23-14/h4-5,9,11-12H,3,6-8,10H2,1-2H3,(H2,18,19,22).

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

1-butan-2-yl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 333.39 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 18572732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).