1-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide

C23H40IN7O — CID 111568170

About 1-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide

1-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide (PubChem CID 111568170) has the molecular formula C23H40IN7O and a molecular weight of 557.53 g/mol. Its IUPAC name is 1-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
• PubChem CID: 111568170
• Molecular Formula: C23H40IN7O
• Molecular Weight: 557.53 g/mol
• Exact Mass: 557.23
• IUPAC Name: 1-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
• SMILES: CCC1CCCCN1CCN/C(=N\C)NCc1cccnc1N1CCCC(C(N)=O)C1.I
• InChI: InChI=1S/C23H39N7O.HI/c1-3-20-10-4-5-13-29(20)15-12-27-23(25-2)28-16-18-8-6-11-26-22(18)30-14-7-9-19(17-30)21(24)31;/h6,8,11,19-20H,3-5,7,9-10,12-17H2,1-2H3,(H2,24,31)(H2,25,27,28);1H
• InChIKey: VBEVCWNAOGZDBF-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 98.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.53
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide?

The IUPAC name of 1-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide (CID 111568170) is 1-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide.

What is the SMILES notation for 1-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide?

The canonical SMILES for 1-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide is CCC1CCCCN1CCN/C(=N\C)NCc1cccnc1N1CCCC(C(N)=O)C1.I.

What is the InChIKey of 1-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide?

The InChIKey is VBEVCWNAOGZDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N7O.HI/c1-3-20-10-4-5-13-29(20)15-12-27-23(25-2)28-16-18-8-6-11-26-22(18)30-14-7-9-19(17-30)21(24)31;/h6,8,11,19-20H,3-5,7,9-10,12-17H2,1-2H3,(H2,24,31)(H2,25,27,28);1H.

What are the key properties of 1-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide?

1-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide has a molecular weight of 557.53 g/mol, XLogP of 2.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide is sourced from PubChem (CID 111568170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).