1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]urea

C25H29BrN4O3 — CID 11605958

IUPAC1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]urea
SMILESNC(=O)N(CCCCN1CCN(c2cccc3c2OCC3)CC1)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C25H29BrN4O3/c26-20-6-7-22-19(16-20)17-23(33-22)30(25(27)31)10-2-1-9-28-11-13-29(14-12-28)21-5-3-4-18-8-15-32-24(18)21/h3-7,16-17H,1-2,8-15H2,(H2,27,31)
InChIKeyTZPJJHWJFPJFBT-UHFFFAOYSA-N
MW513.44 g/mol
LogP4.62
Rot. Bonds7

About 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]urea

1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]urea (PubChem CID 11605958) has the molecular formula C25H29BrN4O3 and a molecular weight of 513.44 g/mol. Its IUPAC name is 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]urea.

Molecular Properties

Compound Name1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]urea
PubChem CID11605958
Molecular FormulaC25H29BrN4O3
Molecular Weight513.44 g/mol
Exact Mass512.14
IUPAC Name1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]urea
SMILESNC(=O)N(CCCCN1CCN(c2cccc3c2OCC3)CC1)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C25H29BrN4O3/c26-20-6-7-22-19(16-20)17-23(33-22)30(25(27)31)10-2-1-9-28-11-13-29(14-12-28)21-5-3-4-18-8-15-32-24(18)21/h3-7,16-17H,1-2,8-15H2,(H2,27,31)
InChIKeyTZPJJHWJFPJFBT-UHFFFAOYSA-N
XLogP4.62
TPSA75.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.44
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]urea?
The IUPAC name of 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]urea (CID 11605958) is 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]urea.
What is the SMILES notation for 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]urea?
The canonical SMILES for 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]urea is NC(=O)N(CCCCN1CCN(c2cccc3c2OCC3)CC1)c1cc2cc(Br)ccc2o1.
What is the InChIKey of 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]urea?
The InChIKey is TZPJJHWJFPJFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN4O3/c26-20-6-7-22-19(16-20)17-23(33-22)30(25(27)31)10-2-1-9-28-11-13-29(14-12-28)21-5-3-4-18-8-15-32-24(18)21/h3-7,16-17H,1-2,8-15H2,(H2,27,31).
What are the key properties of 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]urea?
1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]urea has a molecular weight of 513.44 g/mol, XLogP of 4.62, 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-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butyl]urea is sourced from PubChem (CID 11605958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).