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

C23H24BrCl2N3O2 — CID 10098342

IUPAC5-bromo-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide
SMILESO=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C23H24BrCl2N3O2/c24-17-6-7-20-16(14-17)15-21(31-20)23(30)27-8-1-2-9-28-10-12-29(13-11-28)19-5-3-4-18(25)22(19)26/h3-7,14-15H,1-2,8-13H2,(H,27,30)
InChIKeyFNCWUZADAIADLQ-UHFFFAOYSA-N
MW525.27 g/mol
LogP5.83
Rot. Bonds7

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

5-bromo-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide (PubChem CID 10098342) has the molecular formula C23H24BrCl2N3O2 and a molecular weight of 525.27 g/mol. Its IUPAC name is 5-bromo-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide
PubChem CID10098342
Molecular FormulaC23H24BrCl2N3O2
Molecular Weight525.27 g/mol
Exact Mass523.04
IUPAC Name5-bromo-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide
SMILESO=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C23H24BrCl2N3O2/c24-17-6-7-20-16(14-17)15-21(31-20)23(30)27-8-1-2-9-28-10-12-29(13-11-28)19-5-3-4-18(25)22(19)26/h3-7,14-15H,1-2,8-13H2,(H,27,30)
InChIKeyFNCWUZADAIADLQ-UHFFFAOYSA-N
XLogP5.83
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.27
LogP ≤ 55.83
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 5-bromo-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide (CID 10098342) is 5-bromo-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide is O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(Br)ccc2o1.
What is the InChIKey of 5-bromo-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide?
The InChIKey is FNCWUZADAIADLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrCl2N3O2/c24-17-6-7-20-16(14-17)15-21(31-20)23(30)27-8-1-2-9-28-10-12-29(13-11-28)19-5-3-4-18(25)22(19)26/h3-7,14-15H,1-2,8-13H2,(H,27,30).
What are the key properties of 5-bromo-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide?
5-bromo-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide has a molecular weight of 525.27 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 10098342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).