1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[(3-ethoxy-4-methoxyphenyl)methyl]urea

C23H27N3O6 — CID 41128723

About 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[(3-ethoxy-4-methoxyphenyl)methyl]urea

1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[(3-ethoxy-4-methoxyphenyl)methyl]urea (PubChem CID 41128723) has the molecular formula C23H27N3O6 and a molecular weight of 441.48 g/mol. Its IUPAC name is 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[(3-ethoxy-4-methoxyphenyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[(3-ethoxy-4-methoxyphenyl)methyl]urea
• PubChem CID: 41128723
• Molecular Formula: C23H27N3O6
• Molecular Weight: 441.48 g/mol
• Exact Mass: 441.19
• IUPAC Name: 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[(3-ethoxy-4-methoxyphenyl)methyl]urea
• SMILES: CCOc1cc(CNC(=O)N[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)ccc1OC
• InChI: InChI=1S/C23H27N3O6/c1-3-30-20-10-15(4-6-18(20)29-2)13-24-23(28)25-16-11-22(27)26(14-16)17-5-7-19-21(12-17)32-9-8-31-19/h4-7,10,12,16H,3,8-9,11,13-14H2,1-2H3,(H2,24,25,28)/t16-/m1/s1
• InChIKey: MWJLGTXILAVURV-MRXNPFEDSA-N
• XLogP: 2.47
• TPSA: 98.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.48
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[(3-ethoxy-4-methoxyphenyl)methyl]urea (CID 41128723) is 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[(3-ethoxy-4-methoxyphenyl)methyl]urea.

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

The canonical SMILES for 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[(3-ethoxy-4-methoxyphenyl)methyl]urea is CCOc1cc(CNC(=O)N[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)ccc1OC.

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

The InChIKey is MWJLGTXILAVURV-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27N3O6/c1-3-30-20-10-15(4-6-18(20)29-2)13-24-23(28)25-16-11-22(27)26(14-16)17-5-7-19-21(12-17)32-9-8-31-19/h4-7,10,12,16H,3,8-9,11,13-14H2,1-2H3,(H2,24,25,28)/t16-/m1/s1.

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

1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[(3-ethoxy-4-methoxyphenyl)methyl]urea has a molecular weight of 441.48 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[(3-ethoxy-4-methoxyphenyl)methyl]urea is sourced from PubChem (CID 41128723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).