2-[2-(5-bromo-3-ethenyl-2-hydroxyphenyl)ethyl]-3-fluoro-N-[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]benzamide

C26H32BrFN4O2 — CID 142904691

About 2-[2-(5-bromo-3-ethenyl-2-hydroxyphenyl)ethyl]-3-fluoro-N-[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]benzamide

2-[2-(5-bromo-3-ethenyl-2-hydroxyphenyl)ethyl]-3-fluoro-N-[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]benzamide (PubChem CID 142904691) has the molecular formula C26H32BrFN4O2 and a molecular weight of 531.47 g/mol. Its IUPAC name is 2-[2-(5-bromo-3-ethenyl-2-hydroxyphenyl)ethyl]-3-fluoro-N-[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]benzamide.

Molecular Properties

• Compound Name: 2-[2-(5-bromo-3-ethenyl-2-hydroxyphenyl)ethyl]-3-fluoro-N-[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]benzamide
• PubChem CID: 142904691
• Molecular Formula: C26H32BrFN4O2
• Molecular Weight: 531.47 g/mol
• Exact Mass: 530.17
• IUPAC Name: 2-[2-(5-bromo-3-ethenyl-2-hydroxyphenyl)ethyl]-3-fluoro-N-[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]benzamide
• SMILES: C=Cc1cc(Br)cc(CCc2c(F)cccc2C(=O)N/C(N)=N/CCCCN2CCCC2)c1O
• InChI: InChI=1S/C26H32BrFN4O2/c1-2-18-16-20(27)17-19(24(18)33)10-11-21-22(8-7-9-23(21)28)25(34)31-26(29)30-12-3-4-13-32-14-5-6-15-32/h2,7-9,16-17,33H,1,3-6,10-15H2,(H3,29,30,31,34)
• InChIKey: RWNCBDDPFIQITO-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 90.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.47
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-3-ethenyl-2-hydroxyphenyl)ethyl]-3-fluoro-N-[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]benzamide?

The IUPAC name of 2-[2-(5-bromo-3-ethenyl-2-hydroxyphenyl)ethyl]-3-fluoro-N-[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]benzamide (CID 142904691) is 2-[2-(5-bromo-3-ethenyl-2-hydroxyphenyl)ethyl]-3-fluoro-N-[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]benzamide.

What is the SMILES notation for 2-[2-(5-bromo-3-ethenyl-2-hydroxyphenyl)ethyl]-3-fluoro-N-[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]benzamide?

The canonical SMILES for 2-[2-(5-bromo-3-ethenyl-2-hydroxyphenyl)ethyl]-3-fluoro-N-[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]benzamide is C=Cc1cc(Br)cc(CCc2c(F)cccc2C(=O)N/C(N)=N/CCCCN2CCCC2)c1O.

What is the InChIKey of 2-[2-(5-bromo-3-ethenyl-2-hydroxyphenyl)ethyl]-3-fluoro-N-[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]benzamide?

The InChIKey is RWNCBDDPFIQITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrFN4O2/c1-2-18-16-20(27)17-19(24(18)33)10-11-21-22(8-7-9-23(21)28)25(34)31-26(29)30-12-3-4-13-32-14-5-6-15-32/h2,7-9,16-17,33H,1,3-6,10-15H2,(H3,29,30,31,34).

What are the key properties of 2-[2-(5-bromo-3-ethenyl-2-hydroxyphenyl)ethyl]-3-fluoro-N-[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]benzamide?

2-[2-(5-bromo-3-ethenyl-2-hydroxyphenyl)ethyl]-3-fluoro-N-[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]benzamide has a molecular weight of 531.47 g/mol, XLogP of 4.64, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(5-bromo-3-ethenyl-2-hydroxyphenyl)ethyl]-3-fluoro-N-[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]benzamide is sourced from PubChem (CID 142904691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).