1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine;hydroiodide

C25H39IN6O — CID 109406487

About 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine;hydroiodide

1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 109406487) has the molecular formula C25H39IN6O and a molecular weight of 566.53 g/mol. Its IUPAC name is 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 109406487
• Molecular Formula: C25H39IN6O
• Molecular Weight: 566.53 g/mol
• Exact Mass: 566.22
• IUPAC Name: 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCCOC1CCN(Cc2ccccc2)CC1)NCc1cccc(N(C)C)n1.I
• InChI: InChI=1S/C25H38N6O.HI/c1-26-25(28-19-22-11-7-12-24(29-22)30(2)3)27-15-8-18-32-23-13-16-31(17-14-23)20-21-9-5-4-6-10-21;/h4-7,9-12,23H,8,13-20H2,1-3H3,(H2,26,27,28);1H
• InChIKey: KENDACJCMGGALK-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 65.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.53
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
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-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine;hydroiodide (CID 109406487) is 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCOC1CCN(Cc2ccccc2)CC1)NCc1cccc(N(C)C)n1.I.

What is the InChIKey of 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The InChIKey is KENDACJCMGGALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O.HI/c1-26-25(28-19-22-11-7-12-24(29-22)30(2)3)27-15-8-18-32-23-13-16-31(17-14-23)20-21-9-5-4-6-10-21;/h4-7,9-12,23H,8,13-20H2,1-3H3,(H2,26,27,28);1H.

What are the key properties of 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 566.53 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109406487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).