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

C25H29BrN4O3 — CID 11562574

IUPAC1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]urea
SMILESNC(=O)N(CCCCN1CCN(c2ccc3c(c2)CCO3)CC1)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C25H29BrN4O3/c26-20-3-5-23-19(15-20)17-24(33-23)30(25(27)31)9-2-1-8-28-10-12-29(13-11-28)21-4-6-22-18(16-21)7-14-32-22/h3-6,15-17H,1-2,7-14H2,(H2,27,31)
InChIKeyYBTWACQOHUGRHH-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-5-yl)piperazin-1-yl]butyl]urea

1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]urea (PubChem CID 11562574) 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-5-yl)piperazin-1-yl]butyl]urea.

Molecular Properties

Compound Name1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]urea
PubChem CID11562574
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-5-yl)piperazin-1-yl]butyl]urea
SMILESNC(=O)N(CCCCN1CCN(c2ccc3c(c2)CCO3)CC1)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C25H29BrN4O3/c26-20-3-5-23-19(15-20)17-24(33-23)30(25(27)31)9-2-1-8-28-10-12-29(13-11-28)21-4-6-22-18(16-21)7-14-32-22/h3-6,15-17H,1-2,7-14H2,(H2,27,31)
InChIKeyYBTWACQOHUGRHH-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': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-5-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-5-yl)piperazin-1-yl]butyl]urea (CID 11562574) is 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-5-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-5-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-5-yl)piperazin-1-yl]butyl]urea is NC(=O)N(CCCCN1CCN(c2ccc3c(c2)CCO3)CC1)c1cc2cc(Br)ccc2o1.
What is the InChIKey of 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]urea?
The InChIKey is YBTWACQOHUGRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN4O3/c26-20-3-5-23-19(15-20)17-24(33-23)30(25(27)31)9-2-1-8-28-10-12-29(13-11-28)21-4-6-22-18(16-21)7-14-32-22/h3-6,15-17H,1-2,7-14H2,(H2,27,31).
What are the key properties of 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]urea?
1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-5-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-5-yl)piperazin-1-yl]butyl]urea is sourced from PubChem (CID 11562574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).