2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(5-piperidin-1-ylpentyl)carbamimidoyl]benzamide

C28H34BrFN4O2 — CID 10482858

IUPAC2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(5-piperidin-1-ylpentyl)carbamimidoyl]benzamide
SMILESN/C(=N\CCCCCN1CCCCC1)NC(=O)c1cccc(F)c1CCc1cc(Br)cc2ccoc12
InChIInChI=1S/C28H34BrFN4O2/c29-22-18-20(26-21(19-22)12-17-36-26)10-11-23-24(8-7-9-25(23)30)27(35)33-28(31)32-13-3-1-4-14-34-15-5-2-6-16-34/h7-9,12,17-19H,1-6,10-11,13-16H2,(H3,31,32,33,35)
InChIKeyIDKGOKGCUKRQJZ-UHFFFAOYSA-N
MW557.51 g/mol
LogP5.82
Rot. Bonds10

About 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(5-piperidin-1-ylpentyl)carbamimidoyl]benzamide

2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(5-piperidin-1-ylpentyl)carbamimidoyl]benzamide (PubChem CID 10482858) has the molecular formula C28H34BrFN4O2 and a molecular weight of 557.51 g/mol. Its IUPAC name is 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(5-piperidin-1-ylpentyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(5-piperidin-1-ylpentyl)carbamimidoyl]benzamide
PubChem CID10482858
Molecular FormulaC28H34BrFN4O2
Molecular Weight557.51 g/mol
Exact Mass556.18
IUPAC Name2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(5-piperidin-1-ylpentyl)carbamimidoyl]benzamide
SMILESN/C(=N\CCCCCN1CCCCC1)NC(=O)c1cccc(F)c1CCc1cc(Br)cc2ccoc12
InChIInChI=1S/C28H34BrFN4O2/c29-22-18-20(26-21(19-22)12-17-36-26)10-11-23-24(8-7-9-25(23)30)27(35)33-28(31)32-13-3-1-4-14-34-15-5-2-6-16-34/h7-9,12,17-19H,1-6,10-11,13-16H2,(H3,31,32,33,35)
InChIKeyIDKGOKGCUKRQJZ-UHFFFAOYSA-N
XLogP5.82
TPSA83.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.51
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(5-piperidin-1-ylpentyl)carbamimidoyl]benzamide?
The IUPAC name of 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(5-piperidin-1-ylpentyl)carbamimidoyl]benzamide (CID 10482858) is 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(5-piperidin-1-ylpentyl)carbamimidoyl]benzamide.
What is the SMILES notation for 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(5-piperidin-1-ylpentyl)carbamimidoyl]benzamide?
The canonical SMILES for 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(5-piperidin-1-ylpentyl)carbamimidoyl]benzamide is N/C(=N\CCCCCN1CCCCC1)NC(=O)c1cccc(F)c1CCc1cc(Br)cc2ccoc12.
What is the InChIKey of 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(5-piperidin-1-ylpentyl)carbamimidoyl]benzamide?
The InChIKey is IDKGOKGCUKRQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34BrFN4O2/c29-22-18-20(26-21(19-22)12-17-36-26)10-11-23-24(8-7-9-25(23)30)27(35)33-28(31)32-13-3-1-4-14-34-15-5-2-6-16-34/h7-9,12,17-19H,1-6,10-11,13-16H2,(H3,31,32,33,35).
What are the key properties of 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(5-piperidin-1-ylpentyl)carbamimidoyl]benzamide?
2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(5-piperidin-1-ylpentyl)carbamimidoyl]benzamide has a molecular weight of 557.51 g/mol, XLogP of 5.82, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(5-piperidin-1-ylpentyl)carbamimidoyl]benzamide is sourced from PubChem (CID 10482858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).