1-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide

C22H38IN7O — CID 111019374

About 1-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide

1-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide (PubChem CID 111019374) has the molecular formula C22H38IN7O and a molecular weight of 543.50 g/mol. Its IUPAC name is 1-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
• PubChem CID: 111019374
• Molecular Formula: C22H38IN7O
• Molecular Weight: 543.50 g/mol
• Exact Mass: 543.22
• IUPAC Name: 1-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
• SMILES: CCCN1CCC(N/C(=N/C)NCc2cccnc2N2CCC(C(N)=O)CC2)CC1.I
• InChI: InChI=1S/C22H37N7O.HI/c1-3-11-28-12-8-19(9-13-28)27-22(24-2)26-16-18-5-4-10-25-21(18)29-14-6-17(7-15-29)20(23)30;/h4-5,10,17,19H,3,6-9,11-16H2,1-2H3,(H2,23,30)(H2,24,26,27);1H
• InChIKey: JIIYMRIRNBODTQ-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 98.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.50
LogP ≤ 5	1.94
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'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide?

The IUPAC name of 1-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide (CID 111019374) is 1-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide.

What is the SMILES notation for 1-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide?

The canonical SMILES for 1-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide is CCCN1CCC(N/C(=N/C)NCc2cccnc2N2CCC(C(N)=O)CC2)CC1.I.

What is the InChIKey of 1-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide?

The InChIKey is JIIYMRIRNBODTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N7O.HI/c1-3-11-28-12-8-19(9-13-28)27-22(24-2)26-16-18-5-4-10-25-21(18)29-14-6-17(7-15-29)20(23)30;/h4-5,10,17,19H,3,6-9,11-16H2,1-2H3,(H2,23,30)(H2,24,26,27);1H.

What are the key properties of 1-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide?

1-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide has a molecular weight of 543.50 g/mol, XLogP of 1.94, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide is sourced from PubChem (CID 111019374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).