N-[2-[[N-ethyl-N'-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide

C22H37FIN5O2 — CID 111369790

About N-[2-[[N-ethyl-N'-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide

N-[2-[[N-ethyl-N'-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide (PubChem CID 111369790) has the molecular formula C22H37FIN5O2 and a molecular weight of 549.47 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N-ethyl-N'-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
• PubChem CID: 111369790
• Molecular Formula: C22H37FIN5O2
• Molecular Weight: 549.47 g/mol
• Exact Mass: 549.20
• IUPAC Name: N-[2-[[N-ethyl-N'-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
• SMILES: CCN/C(=N\CC1CN(CC(C)C)CCO1)NCCNC(=O)Cc1ccc(F)cc1.I
• InChI: InChI=1S/C22H36FN5O2.HI/c1-4-24-22(27-14-20-16-28(11-12-30-20)15-17(2)3)26-10-9-25-21(29)13-18-5-7-19(23)8-6-18;/h5-8,17,20H,4,9-16H2,1-3H3,(H,25,29)(H2,24,26,27);1H
• InChIKey: XMBCEPGTSGICEW-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 77.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.47
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[[N-ethyl-N'-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide?

The IUPAC name of N-[2-[[N-ethyl-N'-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide (CID 111369790) is N-[2-[[N-ethyl-N'-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide.

What is the SMILES notation for N-[2-[[N-ethyl-N'-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide?

The canonical SMILES for N-[2-[[N-ethyl-N'-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide is CCN/C(=N\CC1CN(CC(C)C)CCO1)NCCNC(=O)Cc1ccc(F)cc1.I.

What is the InChIKey of N-[2-[[N-ethyl-N'-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide?

The InChIKey is XMBCEPGTSGICEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36FN5O2.HI/c1-4-24-22(27-14-20-16-28(11-12-30-20)15-17(2)3)26-10-9-25-21(29)13-18-5-7-19(23)8-6-18;/h5-8,17,20H,4,9-16H2,1-3H3,(H,25,29)(H2,24,26,27);1H.

What are the key properties of N-[2-[[N-ethyl-N'-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide?

N-[2-[[N-ethyl-N'-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide has a molecular weight of 549.47 g/mol, XLogP of 2.01, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N-ethyl-N'-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111369790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).