2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C22H33IN6 — CID 111084836

About 2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide

2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111084836) has the molecular formula C22H33IN6 and a molecular weight of 508.45 g/mol. Its IUPAC name is 2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111084836
• Molecular Formula: C22H33IN6
• Molecular Weight: 508.45 g/mol
• Exact Mass: 508.18
• IUPAC Name: 2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
• SMILES: CN1CCCN(Cc2ccc(C/N=C(\N)NCCc3ccccn3)cc2)CC1.I
• InChI: InChI=1S/C22H32N6.HI/c1-27-13-4-14-28(16-15-27)18-20-8-6-19(7-9-20)17-26-22(23)25-12-10-21-5-2-3-11-24-21;/h2-3,5-9,11H,4,10,12-18H2,1H3,(H3,23,25,26);1H
• InChIKey: YUNHBUPISZPPOM-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 69.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.45
LogP ≤ 5	2.48
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-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111084836) is 2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide is CN1CCCN(Cc2ccc(C/N=C(\N)NCCc3ccccn3)cc2)CC1.I.

What is the InChIKey of 2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

The InChIKey is YUNHBUPISZPPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6.HI/c1-27-13-4-14-28(16-15-27)18-20-8-6-19(7-9-20)17-26-22(23)25-12-10-21-5-2-3-11-24-21;/h2-3,5-9,11H,4,10,12-18H2,1H3,(H3,23,25,26);1H.

What are the key properties of 2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 508.45 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111084836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).