2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-(1-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]benzamide

C29H32BrFN4O2 — CID 10008127

About 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-(1-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]benzamide

2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-(1-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]benzamide (PubChem CID 10008127) has the molecular formula C29H32BrFN4O2 and a molecular weight of 567.50 g/mol. Its IUPAC name is 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-(1-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]benzamide.

Molecular Properties

• Compound Name: 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-(1-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]benzamide
• PubChem CID: 10008127
• Molecular Formula: C29H32BrFN4O2
• Molecular Weight: 567.50 g/mol
• Exact Mass: 566.17
• IUPAC Name: 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-(1-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]benzamide
• SMILES: COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N/C(N)=N/C(CN1CCCC1)c1ccccc1
• InChI: InChI=1S/C29H32BrFN4O2/c1-37-27-15-13-22(30)18-21(27)12-14-23-24(10-7-11-25(23)31)28(36)34-29(32)33-26(19-35-16-5-6-17-35)20-8-3-2-4-9-20/h2-4,7-11,13,15,18,26H,5-6,12,14,16-17,19H2,1H3,(H3,32,33,34,36)
• InChIKey: NKCGVXRIYXIEMI-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 79.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.50
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-(1-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]benzamide?

The IUPAC name of 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-(1-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]benzamide (CID 10008127) is 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-(1-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]benzamide.

What is the SMILES notation for 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-(1-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]benzamide?

The canonical SMILES for 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-(1-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]benzamide is COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N/C(N)=N/C(CN1CCCC1)c1ccccc1.

What is the InChIKey of 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-(1-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]benzamide?

The InChIKey is NKCGVXRIYXIEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrFN4O2/c1-37-27-15-13-22(30)18-21(27)12-14-23-24(10-7-11-25(23)31)28(36)34-29(32)33-26(19-35-16-5-6-17-35)20-8-3-2-4-9-20/h2-4,7-11,13,15,18,26H,5-6,12,14,16-17,19H2,1H3,(H3,32,33,34,36).

What are the key properties of 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-(1-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]benzamide?

2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-(1-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]benzamide has a molecular weight of 567.50 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-(1-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]benzamide is sourced from PubChem (CID 10008127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).