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

C21H23N3O4 — CID 18572740

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

1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,4-dimethylphenyl)urea (PubChem CID 18572740) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,4-dimethylphenyl)urea.

Molecular Properties

• Compound Name: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,4-dimethylphenyl)urea
• PubChem CID: 18572740
• Molecular Formula: C21H23N3O4
• Molecular Weight: 381.43 g/mol
• Exact Mass: 381.17
• IUPAC Name: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,4-dimethylphenyl)urea
• SMILES: Cc1ccc(NC(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c(C)c1
• InChI: InChI=1S/C21H23N3O4/c1-13-3-5-17(14(2)9-13)23-21(26)22-15-10-20(25)24(12-15)16-4-6-18-19(11-16)28-8-7-27-18/h3-6,9,11,15H,7-8,10,12H2,1-2H3,(H2,22,23,26)
• InChIKey: MGCZWGKJLIEXEY-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.43
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,4-dimethylphenyl)urea (CID 18572740) is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,4-dimethylphenyl)urea.

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

The canonical SMILES for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,4-dimethylphenyl)urea is Cc1ccc(NC(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c(C)c1.

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

The InChIKey is MGCZWGKJLIEXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-13-3-5-17(14(2)9-13)23-21(26)22-15-10-20(25)24(12-15)16-4-6-18-19(11-16)28-8-7-27-18/h3-6,9,11,15H,7-8,10,12H2,1-2H3,(H2,22,23,26).

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

1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,4-dimethylphenyl)urea has a molecular weight of 381.43 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,4-dimethylphenyl)urea is sourced from PubChem (CID 18572740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).