1-[4-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide

C23H41IN6OS — CID 111011716

About 1-[4-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide

1-[4-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide (PubChem CID 111011716) has the molecular formula C23H41IN6OS and a molecular weight of 576.59 g/mol. Its IUPAC name is 1-[4-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: 1-[4-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
• PubChem CID: 111011716
• Molecular Formula: C23H41IN6OS
• Molecular Weight: 576.59 g/mol
• Exact Mass: 576.21
• IUPAC Name: 1-[4-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
• SMILES: CCN/C(=N\CC(c1cccs1)N1CCCC1)NCCCCN1CCC(C(N)=O)CC1.I
• InChI: InChI=1S/C23H40N6OS.HI/c1-2-25-23(26-11-3-4-12-28-15-9-19(10-16-28)22(24)30)27-18-20(21-8-7-17-31-21)29-13-5-6-14-29;/h7-8,17,19-20H,2-6,9-16,18H2,1H3,(H2,24,30)(H2,25,26,27);1H
• InChIKey: PYODIEYNDINXIY-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 85.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.59
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
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 1-[4-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?

The IUPAC name of 1-[4-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide (CID 111011716) is 1-[4-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide.

What is the SMILES notation for 1-[4-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?

The canonical SMILES for 1-[4-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide is CCN/C(=N\CC(c1cccs1)N1CCCC1)NCCCCN1CCC(C(N)=O)CC1.I.

What is the InChIKey of 1-[4-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?

The InChIKey is PYODIEYNDINXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6OS.HI/c1-2-25-23(26-11-3-4-12-28-15-9-19(10-16-28)22(24)30)27-18-20(21-8-7-17-31-21)29-13-5-6-14-29;/h7-8,17,19-20H,2-6,9-16,18H2,1H3,(H2,24,30)(H2,25,26,27);1H.

What are the key properties of 1-[4-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?

1-[4-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide has a molecular weight of 576.59 g/mol, XLogP of 3.04, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide is sourced from PubChem (CID 111011716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).