1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C26H36IN5O — CID 110985553

About 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 110985553) has the molecular formula C26H36IN5O and a molecular weight of 561.51 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 110985553
• Molecular Formula: C26H36IN5O
• Molecular Weight: 561.51 g/mol
• Exact Mass: 561.20
• IUPAC Name: 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(CN2CCCC2=O)cc1)NC1CCN(Cc2ccccc2)CC1.I
• InChI: InChI=1S/C26H35N5O.HI/c1-27-26(29-24-13-16-30(17-14-24)19-22-6-3-2-4-7-22)28-18-21-9-11-23(12-10-21)20-31-15-5-8-25(31)32;/h2-4,6-7,9-12,24H,5,8,13-20H2,1H3,(H2,27,28,29);1H
• InChIKey: XWRWBXMRZOUBBQ-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.51
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-(1-benzylpiperidin-4-yl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 110985553) is 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(CN2CCCC2=O)cc1)NC1CCN(Cc2ccccc2)CC1.I.

What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The InChIKey is XWRWBXMRZOUBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O.HI/c1-27-26(29-24-13-16-30(17-14-24)19-22-6-3-2-4-7-22)28-18-21-9-11-23(12-10-21)20-31-15-5-8-25(31)32;/h2-4,6-7,9-12,24H,5,8,13-20H2,1H3,(H2,27,28,29);1H.

What are the key properties of 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 561.51 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110985553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).