2-[3-(3-aminophenyl)-4-chloro-6-[2-(3-chlorophenyl)ethylimino]-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide

C29H28Cl2N6O2 — CID 10166575

About 2-[3-(3-aminophenyl)-4-chloro-6-[2-(3-chlorophenyl)ethylimino]-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide

2-[3-(3-aminophenyl)-4-chloro-6-[2-(3-chlorophenyl)ethylimino]-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (PubChem CID 10166575) has the molecular formula C29H28Cl2N6O2 and a molecular weight of 563.49 g/mol. Its IUPAC name is 2-[3-(3-aminophenyl)-4-chloro-6-[2-(3-chlorophenyl)ethylimino]-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(3-aminophenyl)-4-chloro-6-[2-(3-chlorophenyl)ethylimino]-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
• PubChem CID: 10166575
• Molecular Formula: C29H28Cl2N6O2
• Molecular Weight: 563.49 g/mol
• Exact Mass: 562.17
• IUPAC Name: 2-[3-(3-aminophenyl)-4-chloro-6-[2-(3-chlorophenyl)ethylimino]-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)Cc2c(-c3cccc(N)c3)c(Cl)c/c(=N\CCc3cccc(Cl)c3)n2O)cc1
• InChI: InChI=1S/C29H28Cl2N6O2/c30-22-5-1-3-18(13-22)11-12-35-26-15-24(31)28(21-4-2-6-23(32)14-21)25(37(26)39)16-27(38)36-17-19-7-9-20(10-8-19)29(33)34/h1-10,13-15,39H,11-12,16-17,32H2,(H3,33,34)(H,36,38)/b35-26+
• InChIKey: VQMYNUHIWDFRTB-MDAYZVFASA-N
• XLogP: 4.57
• TPSA: 142.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.49
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-aminophenyl)-4-chloro-6-[2-(3-chlorophenyl)ethylimino]-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?

The IUPAC name of 2-[3-(3-aminophenyl)-4-chloro-6-[2-(3-chlorophenyl)ethylimino]-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (CID 10166575) is 2-[3-(3-aminophenyl)-4-chloro-6-[2-(3-chlorophenyl)ethylimino]-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.

What is the SMILES notation for 2-[3-(3-aminophenyl)-4-chloro-6-[2-(3-chlorophenyl)ethylimino]-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?

The canonical SMILES for 2-[3-(3-aminophenyl)-4-chloro-6-[2-(3-chlorophenyl)ethylimino]-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cc2c(-c3cccc(N)c3)c(Cl)c/c(=N\CCc3cccc(Cl)c3)n2O)cc1.

What is the InChIKey of 2-[3-(3-aminophenyl)-4-chloro-6-[2-(3-chlorophenyl)ethylimino]-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?

The InChIKey is VQMYNUHIWDFRTB-MDAYZVFASA-N. The full InChI is InChI=1S/C29H28Cl2N6O2/c30-22-5-1-3-18(13-22)11-12-35-26-15-24(31)28(21-4-2-6-23(32)14-21)25(37(26)39)16-27(38)36-17-19-7-9-20(10-8-19)29(33)34/h1-10,13-15,39H,11-12,16-17,32H2,(H3,33,34)(H,36,38)/b35-26+.

What are the key properties of 2-[3-(3-aminophenyl)-4-chloro-6-[2-(3-chlorophenyl)ethylimino]-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?

2-[3-(3-aminophenyl)-4-chloro-6-[2-(3-chlorophenyl)ethylimino]-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide has a molecular weight of 563.49 g/mol, XLogP of 4.57, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-aminophenyl)-4-chloro-6-[2-(3-chlorophenyl)ethylimino]-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is sourced from PubChem (CID 10166575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).