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

C22H31IN6O2 — CID 111249662

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

1-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide (PubChem CID 111249662) has the molecular formula C22H31IN6O2 and a molecular weight of 538.43 g/mol. Its IUPAC name is 1-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
• PubChem CID: 111249662
• Molecular Formula: C22H31IN6O2
• Molecular Weight: 538.43 g/mol
• Exact Mass: 538.16
• IUPAC Name: 1-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
• SMILES: C/N=C(\NCc1cccc(OC)c1)NCc1cccnc1N1CCCC(C(N)=O)C1.I
• InChI: InChI=1S/C22H30N6O2.HI/c1-24-22(26-13-16-6-3-9-19(12-16)30-2)27-14-17-7-4-10-25-21(17)28-11-5-8-18(15-28)20(23)29;/h3-4,6-7,9-10,12,18H,5,8,11,13-15H2,1-2H3,(H2,23,29)(H2,24,26,27);1H
• InChIKey: VDXBBTBWJYGKCV-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 104.87 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	538.43
LogP ≤ 5	2.28
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-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide?

The IUPAC name of 1-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide (CID 111249662) is 1-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide.

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

The canonical SMILES for 1-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide is C/N=C(\NCc1cccc(OC)c1)NCc1cccnc1N1CCCC(C(N)=O)C1.I.

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

The InChIKey is VDXBBTBWJYGKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2.HI/c1-24-22(26-13-16-6-3-9-19(12-16)30-2)27-14-17-7-4-10-25-21(17)28-11-5-8-18(15-28)20(23)29;/h3-4,6-7,9-10,12,18H,5,8,11,13-15H2,1-2H3,(H2,23,29)(H2,24,26,27);1H.

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

1-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide has a molecular weight of 538.43 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide is sourced from PubChem (CID 111249662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).