2-(3,4-dimethoxyphenyl)-N-[N'-[(2R)-4-methylpentan-2-yl]carbamimidoyl]acetamide;(4-fluoro-3-methoxyphenyl)methylcarbamic acid

C26H37FN4O6 — CID 90285847

About 2-(3,4-dimethoxyphenyl)-N-[N'-[(2R)-4-methylpentan-2-yl]carbamimidoyl]acetamide;(4-fluoro-3-methoxyphenyl)methylcarbamic acid

2-(3,4-dimethoxyphenyl)-N-[N'-[(2R)-4-methylpentan-2-yl]carbamimidoyl]acetamide;(4-fluoro-3-methoxyphenyl)methylcarbamic acid (PubChem CID 90285847) has the molecular formula C26H37FN4O6 and a molecular weight of 520.60 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[N'-[(2R)-4-methylpentan-2-yl]carbamimidoyl]acetamide;(4-fluoro-3-methoxyphenyl)methylcarbamic acid.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-N-[N'-[(2R)-4-methylpentan-2-yl]carbamimidoyl]acetamide;(4-fluoro-3-methoxyphenyl)methylcarbamic acid
• PubChem CID: 90285847
• Molecular Formula: C26H37FN4O6
• Molecular Weight: 520.60 g/mol
• Exact Mass: 520.27
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-N-[N'-[(2R)-4-methylpentan-2-yl]carbamimidoyl]acetamide;(4-fluoro-3-methoxyphenyl)methylcarbamic acid
• SMILES: COc1cc(CNC(=O)O)ccc1F.COc1ccc(CC(=O)N/C(N)=N/[C@H](C)CC(C)C)cc1OC
• InChI: InChI=1S/C17H27N3O3.C9H10FNO3/c1-11(2)8-12(3)19-17(18)20-16(21)10-13-6-7-14(22-4)15(9-13)23-5;1-14-8-4-6(2-3-7(8)10)5-11-9(12)13/h6-7,9,11-12H,8,10H2,1-5H3,(H3,18,19,20,21);2-4,11H,5H2,1H3,(H,12,13)/t12-;/m1./s1
• InChIKey: AVAGNHOOFXCWLB-UTONKHPSSA-N
• XLogP: 3.71
• TPSA: 144.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.60
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-(3,4-dimethoxyphenyl)-N-[N'-[(2R)-4-methylpentan-2-yl]carbamimidoyl]acetamide;(4-fluoro-3-methoxyphenyl)methylcarbamic acid?

The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[N'-[(2R)-4-methylpentan-2-yl]carbamimidoyl]acetamide;(4-fluoro-3-methoxyphenyl)methylcarbamic acid (CID 90285847) is 2-(3,4-dimethoxyphenyl)-N-[N'-[(2R)-4-methylpentan-2-yl]carbamimidoyl]acetamide;(4-fluoro-3-methoxyphenyl)methylcarbamic acid.

What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[N'-[(2R)-4-methylpentan-2-yl]carbamimidoyl]acetamide;(4-fluoro-3-methoxyphenyl)methylcarbamic acid?

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[N'-[(2R)-4-methylpentan-2-yl]carbamimidoyl]acetamide;(4-fluoro-3-methoxyphenyl)methylcarbamic acid is COc1cc(CNC(=O)O)ccc1F.COc1ccc(CC(=O)N/C(N)=N/[C@H](C)CC(C)C)cc1OC.

What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[N'-[(2R)-4-methylpentan-2-yl]carbamimidoyl]acetamide;(4-fluoro-3-methoxyphenyl)methylcarbamic acid?

The InChIKey is AVAGNHOOFXCWLB-UTONKHPSSA-N. The full InChI is InChI=1S/C17H27N3O3.C9H10FNO3/c1-11(2)8-12(3)19-17(18)20-16(21)10-13-6-7-14(22-4)15(9-13)23-5;1-14-8-4-6(2-3-7(8)10)5-11-9(12)13/h6-7,9,11-12H,8,10H2,1-5H3,(H3,18,19,20,21);2-4,11H,5H2,1H3,(H,12,13)/t12-;/m1./s1.

What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[N'-[(2R)-4-methylpentan-2-yl]carbamimidoyl]acetamide;(4-fluoro-3-methoxyphenyl)methylcarbamic acid?

2-(3,4-dimethoxyphenyl)-N-[N'-[(2R)-4-methylpentan-2-yl]carbamimidoyl]acetamide;(4-fluoro-3-methoxyphenyl)methylcarbamic acid has a molecular weight of 520.60 g/mol, XLogP of 3.71, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-N-[N'-[(2R)-4-methylpentan-2-yl]carbamimidoyl]acetamide;(4-fluoro-3-methoxyphenyl)methylcarbamic acid is sourced from PubChem (CID 90285847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).