N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-2-ethoxy-2-(3-oxo-5-piperidin-1-yl-1H-isoindol-2-yl)acetamide

C32H37FN6O3 — CID 11227454

About N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-2-ethoxy-2-(3-oxo-5-piperidin-1-yl-1H-isoindol-2-yl)acetamide

N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-2-ethoxy-2-(3-oxo-5-piperidin-1-yl-1H-isoindol-2-yl)acetamide (PubChem CID 11227454) has the molecular formula C32H37FN6O3 and a molecular weight of 572.69 g/mol. Its IUPAC name is N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-2-ethoxy-2-(3-oxo-5-piperidin-1-yl-1H-isoindol-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-2-ethoxy-2-(3-oxo-5-piperidin-1-yl-1H-isoindol-2-yl)acetamide
• PubChem CID: 11227454
• Molecular Formula: C32H37FN6O3
• Molecular Weight: 572.69 g/mol
• Exact Mass: 572.29
• IUPAC Name: N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-2-ethoxy-2-(3-oxo-5-piperidin-1-yl-1H-isoindol-2-yl)acetamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)C(OCC)N2Cc3ccc(N4CCCCC4)cc3C2=O)c(NCc2ccccc2F)c1
• InChI: InChI=1S/C32H37FN6O3/c1-2-42-32(39-20-24-12-13-25(17-26(24)31(39)41)38-14-6-3-7-15-38)30(40)37-19-23-11-10-21(29(34)35)16-28(23)36-18-22-8-4-5-9-27(22)33/h4-5,8-13,16-17,32,36H,2-3,6-7,14-15,18-20H2,1H3,(H3,34,35)(H,37,40)
• InChIKey: YQJVJZAUMMTASJ-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 123.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.69
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', '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 N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-2-ethoxy-2-(3-oxo-5-piperidin-1-yl-1H-isoindol-2-yl)acetamide?

The IUPAC name of N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-2-ethoxy-2-(3-oxo-5-piperidin-1-yl-1H-isoindol-2-yl)acetamide (CID 11227454) is N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-2-ethoxy-2-(3-oxo-5-piperidin-1-yl-1H-isoindol-2-yl)acetamide.

What is the SMILES notation for N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-2-ethoxy-2-(3-oxo-5-piperidin-1-yl-1H-isoindol-2-yl)acetamide?

The canonical SMILES for N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-2-ethoxy-2-(3-oxo-5-piperidin-1-yl-1H-isoindol-2-yl)acetamide is [H]/N=C(\N)c1ccc(CNC(=O)C(OCC)N2Cc3ccc(N4CCCCC4)cc3C2=O)c(NCc2ccccc2F)c1.

What is the InChIKey of N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-2-ethoxy-2-(3-oxo-5-piperidin-1-yl-1H-isoindol-2-yl)acetamide?

The InChIKey is YQJVJZAUMMTASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN6O3/c1-2-42-32(39-20-24-12-13-25(17-26(24)31(39)41)38-14-6-3-7-15-38)30(40)37-19-23-11-10-21(29(34)35)16-28(23)36-18-22-8-4-5-9-27(22)33/h4-5,8-13,16-17,32,36H,2-3,6-7,14-15,18-20H2,1H3,(H3,34,35)(H,37,40).

What are the key properties of N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-2-ethoxy-2-(3-oxo-5-piperidin-1-yl-1H-isoindol-2-yl)acetamide?

N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-2-ethoxy-2-(3-oxo-5-piperidin-1-yl-1H-isoindol-2-yl)acetamide has a molecular weight of 572.69 g/mol, XLogP of 4.35, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-2-ethoxy-2-(3-oxo-5-piperidin-1-yl-1H-isoindol-2-yl)acetamide is sourced from PubChem (CID 11227454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).