N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-iodophenyl)-3-oxomorpholin-2-yl]acetamide;hydrochloride

C19H20ClIN4O4 — CID 140562942

About N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-iodophenyl)-3-oxomorpholin-2-yl]acetamide;hydrochloride

N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-iodophenyl)-3-oxomorpholin-2-yl]acetamide;hydrochloride (PubChem CID 140562942) has the molecular formula C19H20ClIN4O4 and a molecular weight of 530.75 g/mol. Its IUPAC name is N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-iodophenyl)-3-oxomorpholin-2-yl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-iodophenyl)-3-oxomorpholin-2-yl]acetamide;hydrochloride
• PubChem CID: 140562942
• Molecular Formula: C19H20ClIN4O4
• Molecular Weight: 530.75 g/mol
• Exact Mass: 530.02
• IUPAC Name: N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-iodophenyl)-3-oxomorpholin-2-yl]acetamide;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1ccc(NC(=O)C(O)[C@H]2OCCN(c3ccc(I)cc3)C2=O)cc1
• InChI: InChI=1S/C19H19IN4O4.ClH/c20-12-3-7-14(8-4-12)24-9-10-28-16(19(24)27)15(25)18(26)23-13-5-1-11(2-6-13)17(21)22;/h1-8,15-16,25H,9-10H2,(H3,21,22)(H,23,26);1H/t15?,16-;/m1./s1
• InChIKey: FVLGALKDNBPZCN-NPSJIHRQSA-N
• XLogP: 1.73
• TPSA: 128.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.75
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-iodophenyl)-3-oxomorpholin-2-yl]acetamide;hydrochloride?

The IUPAC name of N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-iodophenyl)-3-oxomorpholin-2-yl]acetamide;hydrochloride (CID 140562942) is N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-iodophenyl)-3-oxomorpholin-2-yl]acetamide;hydrochloride.

What is the SMILES notation for N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-iodophenyl)-3-oxomorpholin-2-yl]acetamide;hydrochloride?

The canonical SMILES for N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-iodophenyl)-3-oxomorpholin-2-yl]acetamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(NC(=O)C(O)[C@H]2OCCN(c3ccc(I)cc3)C2=O)cc1.

What is the InChIKey of N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-iodophenyl)-3-oxomorpholin-2-yl]acetamide;hydrochloride?

The InChIKey is FVLGALKDNBPZCN-NPSJIHRQSA-N. The full InChI is InChI=1S/C19H19IN4O4.ClH/c20-12-3-7-14(8-4-12)24-9-10-28-16(19(24)27)15(25)18(26)23-13-5-1-11(2-6-13)17(21)22;/h1-8,15-16,25H,9-10H2,(H3,21,22)(H,23,26);1H/t15?,16-;/m1./s1.

What are the key properties of N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-iodophenyl)-3-oxomorpholin-2-yl]acetamide;hydrochloride?

N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-iodophenyl)-3-oxomorpholin-2-yl]acetamide;hydrochloride has a molecular weight of 530.75 g/mol, XLogP of 1.73, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-iodophenyl)-3-oxomorpholin-2-yl]acetamide;hydrochloride is sourced from PubChem (CID 140562942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).