2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide

C23H33IN4O3 — CID 111407824

About 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111407824) has the molecular formula C23H33IN4O3 and a molecular weight of 540.45 g/mol. Its IUPAC name is 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111407824
• Molecular Formula: C23H33IN4O3
• Molecular Weight: 540.45 g/mol
• Exact Mass: 540.16
• IUPAC Name: 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCOCC1CCCO1)NCc1ccc(Cn2ccccc2=O)cc1.I
• InChI: InChI=1S/C23H32N4O3.HI/c1-24-23(25-12-5-14-29-18-21-6-4-15-30-21)26-16-19-8-10-20(11-9-19)17-27-13-3-2-7-22(27)28;/h2-3,7-11,13,21H,4-6,12,14-18H2,1H3,(H2,24,25,26);1H
• InChIKey: YIYUJOULWAFODW-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 76.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.45
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111407824) is 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCCO1)NCc1ccc(Cn2ccccc2=O)cc1.I.

What is the InChIKey of 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?

The InChIKey is YIYUJOULWAFODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3.HI/c1-24-23(25-12-5-14-29-18-21-6-4-15-30-21)26-16-19-8-10-20(11-9-19)17-27-13-3-2-7-22(27)28;/h2-3,7-11,13,21H,4-6,12,14-18H2,1H3,(H2,24,25,26);1H.

What are the key properties of 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide?

2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 540.45 g/mol, XLogP of 2.77, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111407824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).