(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(pyridin-4-ylmethoxy)phenyl]-2-methoxyacetamide;dihydrochloride

C23H24Cl2F2N4O3 — CID 69291847

About (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(pyridin-4-ylmethoxy)phenyl]-2-methoxyacetamide;dihydrochloride

(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(pyridin-4-ylmethoxy)phenyl]-2-methoxyacetamide;dihydrochloride (PubChem CID 69291847) has the molecular formula C23H24Cl2F2N4O3 and a molecular weight of 513.37 g/mol. Its IUPAC name is (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(pyridin-4-ylmethoxy)phenyl]-2-methoxyacetamide;dihydrochloride.

Molecular Properties

• Compound Name: (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(pyridin-4-ylmethoxy)phenyl]-2-methoxyacetamide;dihydrochloride
• PubChem CID: 69291847
• Molecular Formula: C23H24Cl2F2N4O3
• Molecular Weight: 513.37 g/mol
• Exact Mass: 512.12
• IUPAC Name: (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(pyridin-4-ylmethoxy)phenyl]-2-methoxyacetamide;dihydrochloride
• SMILES: Cl.Cl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OC)c2c(F)ccc(OCc3ccncc3)c2F)cc1
• InChI: InChI=1S/C23H22F2N4O3.2ClH/c1-31-21(23(30)29-12-14-2-4-16(5-3-14)22(26)27)19-17(24)6-7-18(20(19)25)32-13-15-8-10-28-11-9-15;;/h2-11,21H,12-13H2,1H3,(H3,26,27)(H,29,30);2*1H/t21-;;/m0../s1
• InChIKey: SNKWDLIPHGJCDI-FGJQBABTSA-N
• XLogP: 4.07
• TPSA: 110.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.37
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(pyridin-4-ylmethoxy)phenyl]-2-methoxyacetamide;dihydrochloride?

The IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(pyridin-4-ylmethoxy)phenyl]-2-methoxyacetamide;dihydrochloride (CID 69291847) is (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(pyridin-4-ylmethoxy)phenyl]-2-methoxyacetamide;dihydrochloride.

What is the SMILES notation for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(pyridin-4-ylmethoxy)phenyl]-2-methoxyacetamide;dihydrochloride?

The canonical SMILES for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(pyridin-4-ylmethoxy)phenyl]-2-methoxyacetamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OC)c2c(F)ccc(OCc3ccncc3)c2F)cc1.

What is the InChIKey of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(pyridin-4-ylmethoxy)phenyl]-2-methoxyacetamide;dihydrochloride?

The InChIKey is SNKWDLIPHGJCDI-FGJQBABTSA-N. The full InChI is InChI=1S/C23H22F2N4O3.2ClH/c1-31-21(23(30)29-12-14-2-4-16(5-3-14)22(26)27)19-17(24)6-7-18(20(19)25)32-13-15-8-10-28-11-9-15;;/h2-11,21H,12-13H2,1H3,(H3,26,27)(H,29,30);2*1H/t21-;;/m0../s1.

What are the key properties of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(pyridin-4-ylmethoxy)phenyl]-2-methoxyacetamide;dihydrochloride?

(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(pyridin-4-ylmethoxy)phenyl]-2-methoxyacetamide;dihydrochloride has a molecular weight of 513.37 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(pyridin-4-ylmethoxy)phenyl]-2-methoxyacetamide;dihydrochloride is sourced from PubChem (CID 69291847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).