1-[4-[[N-ethyl-N'-(2-ethyl-2-phenylbutyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide

C25H44IN5O — CID 111694397

About 1-[4-[[N-ethyl-N'-(2-ethyl-2-phenylbutyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide

1-[4-[[N-ethyl-N'-(2-ethyl-2-phenylbutyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide (PubChem CID 111694397) has the molecular formula C25H44IN5O and a molecular weight of 557.57 g/mol. Its IUPAC name is 1-[4-[[N-ethyl-N'-(2-ethyl-2-phenylbutyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: 1-[4-[[N-ethyl-N'-(2-ethyl-2-phenylbutyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
• PubChem CID: 111694397
• Molecular Formula: C25H44IN5O
• Molecular Weight: 557.57 g/mol
• Exact Mass: 557.26
• IUPAC Name: 1-[4-[[N-ethyl-N'-(2-ethyl-2-phenylbutyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
• SMILES: CCN/C(=N\CC(CC)(CC)c1ccccc1)NCCCCN1CCC(C(N)=O)CC1.I
• InChI: InChI=1S/C25H43N5O.HI/c1-4-25(5-2,22-12-8-7-9-13-22)20-29-24(27-6-3)28-16-10-11-17-30-18-14-21(15-19-30)23(26)31;/h7-9,12-13,21H,4-6,10-11,14-20H2,1-3H3,(H2,26,31)(H2,27,28,29);1H
• InChIKey: HJQGHLCHZZFSIB-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 82.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.57
LogP ≤ 5	3.89
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 1-[4-[[N-ethyl-N'-(2-ethyl-2-phenylbutyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?

The IUPAC name of 1-[4-[[N-ethyl-N'-(2-ethyl-2-phenylbutyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide (CID 111694397) is 1-[4-[[N-ethyl-N'-(2-ethyl-2-phenylbutyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide.

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

The canonical SMILES for 1-[4-[[N-ethyl-N'-(2-ethyl-2-phenylbutyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide is CCN/C(=N\CC(CC)(CC)c1ccccc1)NCCCCN1CCC(C(N)=O)CC1.I.

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

The InChIKey is HJQGHLCHZZFSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N5O.HI/c1-4-25(5-2,22-12-8-7-9-13-22)20-29-24(27-6-3)28-16-10-11-17-30-18-14-21(15-19-30)23(26)31;/h7-9,12-13,21H,4-6,10-11,14-20H2,1-3H3,(H2,26,31)(H2,27,28,29);1H.

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

1-[4-[[N-ethyl-N'-(2-ethyl-2-phenylbutyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide has a molecular weight of 557.57 g/mol, XLogP of 3.89, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[N-ethyl-N'-(2-ethyl-2-phenylbutyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide is sourced from PubChem (CID 111694397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).