2-chloro-N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

C20H34ClIN4O2 — CID 111715205

About 2-chloro-N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

2-chloro-N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111715205) has the molecular formula C20H34ClIN4O2 and a molecular weight of 524.88 g/mol. Its IUPAC name is 2-chloro-N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
• PubChem CID: 111715205
• Molecular Formula: C20H34ClIN4O2
• Molecular Weight: 524.88 g/mol
• Exact Mass: 524.14
• IUPAC Name: 2-chloro-N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
• SMILES: CCN/C(=N\CC(CCO)CC(C)C)NCCNC(=O)c1ccccc1Cl.I
• InChI: InChI=1S/C20H33ClN4O2.HI/c1-4-22-20(25-14-16(9-12-26)13-15(2)3)24-11-10-23-19(27)17-7-5-6-8-18(17)21;/h5-8,15-16,26H,4,9-14H2,1-3H3,(H,23,27)(H2,22,24,25);1H
• InChIKey: SBVNRNHUDQNDLQ-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 85.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.88
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

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-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?

The IUPAC name of 2-chloro-N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111715205) is 2-chloro-N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

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

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

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

The InChIKey is SBVNRNHUDQNDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33ClN4O2.HI/c1-4-22-20(25-14-16(9-12-26)13-15(2)3)24-11-10-23-19(27)17-7-5-6-8-18(17)21;/h5-8,15-16,26H,4,9-14H2,1-3H3,(H,23,27)(H2,22,24,25);1H.

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

2-chloro-N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 524.88 g/mol, XLogP of 3.29, 11 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111715205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).