1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2-(2-phenylethyl)benzimidazol-1-yl]ethyl]urea

C26H26N4O3 — CID 50762211

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2-(2-phenylethyl)benzimidazol-1-yl]ethyl]urea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2-(2-phenylethyl)benzimidazol-1-yl]ethyl]urea (PubChem CID 50762211) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2-(2-phenylethyl)benzimidazol-1-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2-(2-phenylethyl)benzimidazol-1-yl]ethyl]urea
• PubChem CID: 50762211
• Molecular Formula: C26H26N4O3
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.20
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2-(2-phenylethyl)benzimidazol-1-yl]ethyl]urea
• SMILES: O=C(NCCn1c(CCc2ccccc2)nc2ccccc21)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H26N4O3/c31-26(28-20-11-12-23-24(18-20)33-17-16-32-23)27-14-15-30-22-9-5-4-8-21(22)29-25(30)13-10-19-6-2-1-3-7-19/h1-9,11-12,18H,10,13-17H2,(H2,27,28,31)
• InChIKey: GZOZUQTZJSKLAL-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 77.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2-(2-phenylethyl)benzimidazol-1-yl]ethyl]urea?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2-(2-phenylethyl)benzimidazol-1-yl]ethyl]urea (CID 50762211) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2-(2-phenylethyl)benzimidazol-1-yl]ethyl]urea.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2-(2-phenylethyl)benzimidazol-1-yl]ethyl]urea?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2-(2-phenylethyl)benzimidazol-1-yl]ethyl]urea is O=C(NCCn1c(CCc2ccccc2)nc2ccccc21)Nc1ccc2c(c1)OCCO2.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2-(2-phenylethyl)benzimidazol-1-yl]ethyl]urea?

The InChIKey is GZOZUQTZJSKLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c31-26(28-20-11-12-23-24(18-20)33-17-16-32-23)27-14-15-30-22-9-5-4-8-21(22)29-25(30)13-10-19-6-2-1-3-7-19/h1-9,11-12,18H,10,13-17H2,(H2,27,28,31).

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2-(2-phenylethyl)benzimidazol-1-yl]ethyl]urea?

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2-(2-phenylethyl)benzimidazol-1-yl]ethyl]urea has a molecular weight of 442.52 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2-(2-phenylethyl)benzimidazol-1-yl]ethyl]urea is sourced from PubChem (CID 50762211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).