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

C23H25BrCl2N4O2 — CID 69465676

IUPAC1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]urea
SMILESNC(=O)N(CCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C23H25BrCl2N4O2/c24-17-6-7-20-16(14-17)15-21(32-20)30(23(27)31)9-2-1-8-28-10-12-29(13-11-28)19-5-3-4-18(25)22(19)26/h3-7,14-15H,1-2,8-13H2,(H2,27,31)
InChIKeyYLFFQGWUFIPHHK-UHFFFAOYSA-N
MW540.29 g/mol
LogP5.99
Rot. Bonds7

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

1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]urea (PubChem CID 69465676) has the molecular formula C23H25BrCl2N4O2 and a molecular weight of 540.29 g/mol. Its IUPAC name is 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]urea.

Molecular Properties

Compound Name1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]urea
PubChem CID69465676
Molecular FormulaC23H25BrCl2N4O2
Molecular Weight540.29 g/mol
Exact Mass538.05
IUPAC Name1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]urea
SMILESNC(=O)N(CCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C23H25BrCl2N4O2/c24-17-6-7-20-16(14-17)15-21(32-20)30(23(27)31)9-2-1-8-28-10-12-29(13-11-28)19-5-3-4-18(25)22(19)26/h3-7,14-15H,1-2,8-13H2,(H2,27,31)
InChIKeyYLFFQGWUFIPHHK-UHFFFAOYSA-N
XLogP5.99
TPSA65.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.29
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-dichlorophenyl)piperazin-1-yl]butyl]urea?
The IUPAC name of 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]urea (CID 69465676) is 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]urea.
What is the SMILES notation for 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]urea?
The canonical SMILES for 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]urea is NC(=O)N(CCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(Br)ccc2o1.
What is the InChIKey of 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]urea?
The InChIKey is YLFFQGWUFIPHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrCl2N4O2/c24-17-6-7-20-16(14-17)15-21(32-20)30(23(27)31)9-2-1-8-28-10-12-29(13-11-28)19-5-3-4-18(25)22(19)26/h3-7,14-15H,1-2,8-13H2,(H2,27,31).
What are the key properties of 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]urea?
1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]urea has a molecular weight of 540.29 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]urea is sourced from PubChem (CID 69465676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).