2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide

C25H38IN5O — CID 111992000

About 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide

2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide (PubChem CID 111992000) has the molecular formula C25H38IN5O and a molecular weight of 551.52 g/mol. Its IUPAC name is 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
• PubChem CID: 111992000
• Molecular Formula: C25H38IN5O
• Molecular Weight: 551.52 g/mol
• Exact Mass: 551.21
• IUPAC Name: 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCc1ccc(OCC(C)C)cc1)NC1CCN(Cc2ccccn2)CC1.I
• InChI: InChI=1S/C25H37N5O.HI/c1-20(2)19-31-24-9-7-21(8-10-24)11-15-28-25(26-3)29-22-12-16-30(17-13-22)18-23-6-4-5-14-27-23;/h4-10,14,20,22H,11-13,15-19H2,1-3H3,(H2,26,28,29);1H
• InChIKey: PENOSBRCGFCHON-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 61.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.52
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide (CID 111992000) is 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide is C/N=C(\NCCc1ccc(OCC(C)C)cc1)NC1CCN(Cc2ccccn2)CC1.I.

What is the InChIKey of 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide?

The InChIKey is PENOSBRCGFCHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O.HI/c1-20(2)19-31-24-9-7-21(8-10-24)11-15-28-25(26-3)29-22-12-16-30(17-13-22)18-23-6-4-5-14-27-23;/h4-10,14,20,22H,11-13,15-19H2,1-3H3,(H2,26,28,29);1H.

What are the key properties of 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide?

2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide has a molecular weight of 551.52 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide is sourced from PubChem (CID 111992000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).