N-[N'-[3-[[4-[N'-(3-bromo-4-methylphenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-methoxyphenyl)acetamide

C23H27BrN8O4 — CID 160631857

About N-[N'-[3-[[4-[N'-(3-bromo-4-methylphenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-methoxyphenyl)acetamide

N-[N'-[3-[[4-[N'-(3-bromo-4-methylphenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 160631857) has the molecular formula C23H27BrN8O4 and a molecular weight of 559.43 g/mol. Its IUPAC name is N-[N'-[3-[[4-[N'-(3-bromo-4-methylphenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[N'-[3-[[4-[N'-(3-bromo-4-methylphenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-methoxyphenyl)acetamide
• PubChem CID: 160631857
• Molecular Formula: C23H27BrN8O4
• Molecular Weight: 559.43 g/mol
• Exact Mass: 558.13
• IUPAC Name: N-[N'-[3-[[4-[N'-(3-bromo-4-methylphenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(CC(=O)N/C(N)=N/CCCNc2nonc2/C(=N/c2ccc(C)c(Br)c2)NO)cc1
• InChI: InChI=1S/C23H27BrN8O4/c1-14-4-7-16(13-18(14)24)28-22(30-34)20-21(32-36-31-20)26-10-3-11-27-23(25)29-19(33)12-15-5-8-17(35-2)9-6-15/h4-9,13,34H,3,10-12H2,1-2H3,(H,26,32)(H,28,30)(H3,25,27,29,33)
• InChIKey: YNJWZYWTHIVQDR-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 172.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.43
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[N'-[3-[[4-[N'-(3-bromo-4-methylphenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-methoxyphenyl)acetamide?

The IUPAC name of N-[N'-[3-[[4-[N'-(3-bromo-4-methylphenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-methoxyphenyl)acetamide (CID 160631857) is N-[N'-[3-[[4-[N'-(3-bromo-4-methylphenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-methoxyphenyl)acetamide.

What is the SMILES notation for N-[N'-[3-[[4-[N'-(3-bromo-4-methylphenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-methoxyphenyl)acetamide?

The canonical SMILES for N-[N'-[3-[[4-[N'-(3-bromo-4-methylphenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)N/C(N)=N/CCCNc2nonc2/C(=N/c2ccc(C)c(Br)c2)NO)cc1.

What is the InChIKey of N-[N'-[3-[[4-[N'-(3-bromo-4-methylphenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-methoxyphenyl)acetamide?

The InChIKey is YNJWZYWTHIVQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN8O4/c1-14-4-7-16(13-18(14)24)28-22(30-34)20-21(32-36-31-20)26-10-3-11-27-23(25)29-19(33)12-15-5-8-17(35-2)9-6-15/h4-9,13,34H,3,10-12H2,1-2H3,(H,26,32)(H,28,30)(H3,25,27,29,33).

What are the key properties of N-[N'-[3-[[4-[N'-(3-bromo-4-methylphenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-methoxyphenyl)acetamide?

N-[N'-[3-[[4-[N'-(3-bromo-4-methylphenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 559.43 g/mol, XLogP of 2.68, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N'-[3-[[4-[N'-(3-bromo-4-methylphenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 160631857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).