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

C26H25N3O4 — CID 41128700

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

1-benzhydryl-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 41128700) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 1-benzhydryl-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-benzhydryl-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
• PubChem CID: 41128700
• Molecular Formula: C26H25N3O4
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.18
• IUPAC Name: 1-benzhydryl-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
• SMILES: O=C(NC(c1ccccc1)c1ccccc1)N[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
• InChI: InChI=1S/C26H25N3O4/c30-24-15-20(17-29(24)21-11-12-22-23(16-21)33-14-13-32-22)27-26(31)28-25(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,16,20,25H,13-15,17H2,(H2,27,28,31)/t20-/m0/s1
• InChIKey: UAEXXXCHBUGUPL-FQEVSTJZSA-N
• XLogP: 3.65
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-benzhydryl-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea (CID 41128700) is 1-benzhydryl-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea.

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

The canonical SMILES for 1-benzhydryl-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea is O=C(NC(c1ccccc1)c1ccccc1)N[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1.

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

The InChIKey is UAEXXXCHBUGUPL-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H25N3O4/c30-24-15-20(17-29(24)21-11-12-22-23(16-21)33-14-13-32-22)27-26(31)28-25(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,16,20,25H,13-15,17H2,(H2,27,28,31)/t20-/m0/s1.

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

1-benzhydryl-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 443.50 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzhydryl-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 41128700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).