1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide

C24H38IN5O — CID 110997562

About 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide

1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 110997562) has the molecular formula C24H38IN5O and a molecular weight of 539.51 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 110997562
• Molecular Formula: C24H38IN5O
• Molecular Weight: 539.51 g/mol
• Exact Mass: 539.21
• IUPAC Name: 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN(CC)CCCC(C)N/C(=N\C)NCc1cccc(OCc2ccccn2)c1.I
• InChI: InChI=1S/C24H37N5O.HI/c1-5-29(6-2)16-10-11-20(3)28-24(25-4)27-18-21-12-9-14-23(17-21)30-19-22-13-7-8-15-26-22;/h7-9,12-15,17,20H,5-6,10-11,16,18-19H2,1-4H3,(H2,25,27,28);1H
• InChIKey: RJCGQAJBNQQITI-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 61.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.51
LogP ≤ 5	4.45
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 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide (CID 110997562) is 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide is CCN(CC)CCCC(C)N/C(=N\C)NCc1cccc(OCc2ccccn2)c1.I.

What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is RJCGQAJBNQQITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O.HI/c1-5-29(6-2)16-10-11-20(3)28-24(25-4)27-18-21-12-9-14-23(17-21)30-19-22-13-7-8-15-26-22;/h7-9,12-15,17,20H,5-6,10-11,16,18-19H2,1-4H3,(H2,25,27,28);1H.

What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?

1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 539.51 g/mol, XLogP of 4.45, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110997562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).