3-[2-[[N-ethyl-N'-[4-(2-methylpiperidin-1-yl)butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

C23H40IN5O — CID 111634368

About 3-[2-[[N-ethyl-N'-[4-(2-methylpiperidin-1-yl)butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

3-[2-[[N-ethyl-N'-[4-(2-methylpiperidin-1-yl)butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (PubChem CID 111634368) has the molecular formula C23H40IN5O and a molecular weight of 529.51 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-[4-(2-methylpiperidin-1-yl)butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[2-[[N-ethyl-N'-[4-(2-methylpiperidin-1-yl)butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
• PubChem CID: 111634368
• Molecular Formula: C23H40IN5O
• Molecular Weight: 529.51 g/mol
• Exact Mass: 529.23
• IUPAC Name: 3-[2-[[N-ethyl-N'-[4-(2-methylpiperidin-1-yl)butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
• SMILES: CCN/C(=N\CCCCN1CCCCC1C)NCCc1cccc(C(=O)NC)c1.I
• InChI: InChI=1S/C23H39N5O.HI/c1-4-25-23(26-14-6-8-17-28-16-7-5-10-19(28)2)27-15-13-20-11-9-12-21(18-20)22(29)24-3;/h9,11-12,18-19H,4-8,10,13-17H2,1-3H3,(H,24,29)(H2,25,26,27);1H
• InChIKey: DPCQNBOHZJYZPH-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 68.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.51
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
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 3-[2-[[N-ethyl-N'-[4-(2-methylpiperidin-1-yl)butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?

The IUPAC name of 3-[2-[[N-ethyl-N'-[4-(2-methylpiperidin-1-yl)butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (CID 111634368) is 3-[2-[[N-ethyl-N'-[4-(2-methylpiperidin-1-yl)butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.

What is the SMILES notation for 3-[2-[[N-ethyl-N'-[4-(2-methylpiperidin-1-yl)butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?

The canonical SMILES for 3-[2-[[N-ethyl-N'-[4-(2-methylpiperidin-1-yl)butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is CCN/C(=N\CCCCN1CCCCC1C)NCCc1cccc(C(=O)NC)c1.I.

What is the InChIKey of 3-[2-[[N-ethyl-N'-[4-(2-methylpiperidin-1-yl)butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?

The InChIKey is DPCQNBOHZJYZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O.HI/c1-4-25-23(26-14-6-8-17-28-16-7-5-10-19(28)2)27-15-13-20-11-9-12-21(18-20)22(29)24-3;/h9,11-12,18-19H,4-8,10,13-17H2,1-3H3,(H,24,29)(H2,25,26,27);1H.

What are the key properties of 3-[2-[[N-ethyl-N'-[4-(2-methylpiperidin-1-yl)butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?

3-[2-[[N-ethyl-N'-[4-(2-methylpiperidin-1-yl)butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide has a molecular weight of 529.51 g/mol, XLogP of 3.42, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[N-ethyl-N'-[4-(2-methylpiperidin-1-yl)butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111634368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).