2-chloro-N-[2-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide

C20H33ClIN5O2 — CID 111314573

About 2-chloro-N-[2-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide

2-chloro-N-[2-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111314573) has the molecular formula C20H33ClIN5O2 and a molecular weight of 537.87 g/mol. Its IUPAC name is 2-chloro-N-[2-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
• PubChem CID: 111314573
• Molecular Formula: C20H33ClIN5O2
• Molecular Weight: 537.87 g/mol
• Exact Mass: 537.14
• IUPAC Name: 2-chloro-N-[2-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
• SMILES: CCN/C(=N\CC(C)(C)N1CCOCC1)NCCNC(=O)c1ccccc1Cl.I
• InChI: InChI=1S/C20H32ClN5O2.HI/c1-4-22-19(25-15-20(2,3)26-11-13-28-14-12-26)24-10-9-23-18(27)16-7-5-6-8-17(16)21;/h5-8H,4,9-15H2,1-3H3,(H,23,27)(H2,22,24,25);1H
• InChIKey: NZQUPWRBQOYFMC-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 77.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.87
LogP ≤ 5	2.35
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 2-chloro-N-[2-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?

The IUPAC name of 2-chloro-N-[2-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111314573) is 2-chloro-N-[2-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

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

The canonical SMILES for 2-chloro-N-[2-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide is CCN/C(=N\CC(C)(C)N1CCOCC1)NCCNC(=O)c1ccccc1Cl.I.

What is the InChIKey of 2-chloro-N-[2-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?

The InChIKey is NZQUPWRBQOYFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClN5O2.HI/c1-4-22-19(25-15-20(2,3)26-11-13-28-14-12-26)24-10-9-23-18(27)16-7-5-6-8-17(16)21;/h5-8H,4,9-15H2,1-3H3,(H,23,27)(H2,22,24,25);1H.

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

2-chloro-N-[2-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 537.87 g/mol, XLogP of 2.35, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111314573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).