2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]benzamide;N-hexan-3-ylformamide

C34H51BrFN5O3 — CID 142904692

About 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]benzamide;N-hexan-3-ylformamide

2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]benzamide;N-hexan-3-ylformamide (PubChem CID 142904692) has the molecular formula C34H51BrFN5O3 and a molecular weight of 676.72 g/mol. Its IUPAC name is 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]benzamide;N-hexan-3-ylformamide.

Molecular Properties

• Compound Name: 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]benzamide;N-hexan-3-ylformamide
• PubChem CID: 142904692
• Molecular Formula: C34H51BrFN5O3
• Molecular Weight: 676.72 g/mol
• Exact Mass: 675.32
• IUPAC Name: 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]benzamide;N-hexan-3-ylformamide
• SMILES: CCCC(CC)NC=O.COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N/C(N)=N/CCCCN1CCCC(C)C1
• InChI: InChI=1S/C27H36BrFN4O2.C7H15NO/c1-19-7-6-16-33(18-19)15-4-3-14-31-27(30)32-26(34)23-8-5-9-24(29)22(23)12-10-20-17-21(28)11-13-25(20)35-2;1-3-5-7(4-2)8-6-9/h5,8-9,11,13,17,19H,3-4,6-7,10,12,14-16,18H2,1-2H3,(H3,30,31,32,34);6-7H,3-5H2,1-2H3,(H,8,9)
• InChIKey: ZYRYMCOPHBBGQB-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 109.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.72
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]benzamide;N-hexan-3-ylformamide?

The IUPAC name of 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]benzamide;N-hexan-3-ylformamide (CID 142904692) is 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]benzamide;N-hexan-3-ylformamide.

What is the SMILES notation for 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]benzamide;N-hexan-3-ylformamide?

The canonical SMILES for 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]benzamide;N-hexan-3-ylformamide is CCCC(CC)NC=O.COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N/C(N)=N/CCCCN1CCCC(C)C1.

What is the InChIKey of 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]benzamide;N-hexan-3-ylformamide?

The InChIKey is ZYRYMCOPHBBGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36BrFN4O2.C7H15NO/c1-19-7-6-16-33(18-19)15-4-3-14-31-27(30)32-26(34)23-8-5-9-24(29)22(23)12-10-20-17-21(28)11-13-25(20)35-2;1-3-5-7(4-2)8-6-9/h5,8-9,11,13,17,19H,3-4,6-7,10,12,14-16,18H2,1-2H3,(H3,30,31,32,34);6-7H,3-5H2,1-2H3,(H,8,9).

What are the key properties of 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]benzamide;N-hexan-3-ylformamide?

2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]benzamide;N-hexan-3-ylformamide has a molecular weight of 676.72 g/mol, XLogP of 6.25, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]benzamide;N-hexan-3-ylformamide is sourced from PubChem (CID 142904692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).