N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide

C22H32IN5OS — CID 111011828

About N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide

N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111011828) has the molecular formula C22H32IN5OS and a molecular weight of 541.50 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
• PubChem CID: 111011828
• Molecular Formula: C22H32IN5OS
• Molecular Weight: 541.50 g/mol
• Exact Mass: 541.14
• IUPAC Name: N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
• SMILES: CCN/C(=N\CC(c1cccs1)N1CCCC1)NCCNC(=O)c1ccccc1.I
• InChI: InChI=1S/C22H31N5OS.HI/c1-2-23-22(25-13-12-24-21(28)18-9-4-3-5-10-18)26-17-19(20-11-8-16-29-20)27-14-6-7-15-27;/h3-5,8-11,16,19H,2,6-7,12-15,17H2,1H3,(H,24,28)(H2,23,25,26);1H
• InChIKey: XANNTMQCYYGQTG-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 68.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.50
LogP ≤ 5	3.49
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'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?

The IUPAC name of N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111011828) is N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

What is the SMILES notation for N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?

The canonical SMILES for N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide is CCN/C(=N\CC(c1cccs1)N1CCCC1)NCCNC(=O)c1ccccc1.I.

What is the InChIKey of N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?

The InChIKey is XANNTMQCYYGQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5OS.HI/c1-2-23-22(25-13-12-24-21(28)18-9-4-3-5-10-18)26-17-19(20-11-8-16-29-20)27-14-6-7-15-27;/h3-5,8-11,16,19H,2,6-7,12-15,17H2,1H3,(H,24,28)(H2,23,25,26);1H.

What are the key properties of N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?

N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 541.50 g/mol, XLogP of 3.49, 9 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'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111011828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).