1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]urea

C26H31BrN4O3 — CID 11663681

About 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]urea

1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]urea (PubChem CID 11663681) has the molecular formula C26H31BrN4O3 and a molecular weight of 527.46 g/mol. Its IUPAC name is 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]urea.

Molecular Properties

• Compound Name: 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]urea
• PubChem CID: 11663681
• Molecular Formula: C26H31BrN4O3
• Molecular Weight: 527.46 g/mol
• Exact Mass: 526.16
• IUPAC Name: 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]urea
• SMILES: NC(=O)N(CCCCN1CCN(c2cccc3c2OCCC3)CC1)c1cc2cc(Br)ccc2o1
• InChI: InChI=1S/C26H31BrN4O3/c27-21-8-9-23-20(17-21)18-24(34-23)31(26(28)32)11-2-1-10-29-12-14-30(15-13-29)22-7-3-5-19-6-4-16-33-25(19)22/h3,5,7-9,17-18H,1-2,4,6,10-16H2,(H2,28,32)
• InChIKey: IYXWOXSFRKKSQL-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 75.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.46
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]urea?

The IUPAC name of 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]urea (CID 11663681) is 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]urea.

What is the SMILES notation for 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]urea?

The canonical SMILES for 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]urea is NC(=O)N(CCCCN1CCN(c2cccc3c2OCCC3)CC1)c1cc2cc(Br)ccc2o1.

What is the InChIKey of 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]urea?

The InChIKey is IYXWOXSFRKKSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN4O3/c27-21-8-9-23-20(17-21)18-24(34-23)31(26(28)32)11-2-1-10-29-12-14-30(15-13-29)22-7-3-5-19-6-4-16-33-25(19)22/h3,5,7-9,17-18H,1-2,4,6,10-16H2,(H2,28,32).

What are the key properties of 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]urea?

1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]urea has a molecular weight of 527.46 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]urea is sourced from PubChem (CID 11663681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).