N-[2-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide

C21H35FIN5O3 — CID 111658389

About N-[2-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide

N-[2-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide (PubChem CID 111658389) has the molecular formula C21H35FIN5O3 and a molecular weight of 551.45 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
• PubChem CID: 111658389
• Molecular Formula: C21H35FIN5O3
• Molecular Weight: 551.45 g/mol
• Exact Mass: 551.18
• IUPAC Name: N-[2-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)CN1CCOCC1)NCCNC(=O)c1ccc(C)c(F)c1.I
• InChI: InChI=1S/C21H34FN5O3.HI/c1-4-23-20(26-14-21(3,29)15-27-9-11-30-12-10-27)25-8-7-24-19(28)17-6-5-16(2)18(22)13-17;/h5-6,13,29H,4,7-12,14-15H2,1-3H3,(H,24,28)(H2,23,25,26);1H
• InChIKey: BVCCVBGITWTUHP-UHFFFAOYSA-N
• XLogP: 1.12
• TPSA: 98.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.45
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide?

The IUPAC name of N-[2-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide (CID 111658389) is N-[2-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide.

What is the SMILES notation for N-[2-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide?

The canonical SMILES for N-[2-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide is CCN/C(=N\CC(C)(O)CN1CCOCC1)NCCNC(=O)c1ccc(C)c(F)c1.I.

What is the InChIKey of N-[2-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide?

The InChIKey is BVCCVBGITWTUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FN5O3.HI/c1-4-23-20(26-14-21(3,29)15-27-9-11-30-12-10-27)25-8-7-24-19(28)17-6-5-16(2)18(22)13-17;/h5-6,13,29H,4,7-12,14-15H2,1-3H3,(H,24,28)(H2,23,25,26);1H.

What are the key properties of N-[2-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide?

N-[2-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide has a molecular weight of 551.45 g/mol, XLogP of 1.12, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide is sourced from PubChem (CID 111658389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).