1-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide

C24H36IN5O — CID 110986645

About 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide

1-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (PubChem CID 110986645) has the molecular formula C24H36IN5O and a molecular weight of 537.49 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
• PubChem CID: 110986645
• Molecular Formula: C24H36IN5O
• Molecular Weight: 537.49 g/mol
• Exact Mass: 537.20
• IUPAC Name: 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCCn1c(C)cccc1=O)NC1CCN(Cc2ccccc2)CC1.I
• InChI: InChI=1S/C24H35N5O.HI/c1-20-9-8-12-23(30)29(20)16-7-6-15-26-24(25-2)27-22-13-17-28(18-14-22)19-21-10-4-3-5-11-21;/h3-5,8-12,22H,6-7,13-19H2,1-2H3,(H2,25,26,27);1H
• InChIKey: BEXGRCIHOQLYHD-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 61.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.49
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?

The IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (CID 110986645) is 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?

The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is C/N=C(\NCCCCn1c(C)cccc1=O)NC1CCN(Cc2ccccc2)CC1.I.

What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?

The InChIKey is BEXGRCIHOQLYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O.HI/c1-20-9-8-12-23(30)29(20)16-7-6-15-26-24(25-2)27-22-13-17-28(18-14-22)19-21-10-4-3-5-11-21;/h3-5,8-12,22H,6-7,13-19H2,1-2H3,(H2,25,26,27);1H.

What are the key properties of 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?

1-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide has a molecular weight of 537.49 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 110986645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).