1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide

C23H34IN5O2 — CID 111641189

About 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide

1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111641189) has the molecular formula C23H34IN5O2 and a molecular weight of 539.46 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111641189
• Molecular Formula: C23H34IN5O2
• Molecular Weight: 539.46 g/mol
• Exact Mass: 539.18
• IUPAC Name: 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCC(C)c1ccc(OC)cc1)NCc1cccnc1N1CCOCC1.I
• InChI: InChI=1S/C23H33N5O2.HI/c1-18(19-6-8-21(29-3)9-7-19)10-12-26-23(24-2)27-17-20-5-4-11-25-22(20)28-13-15-30-16-14-28;/h4-9,11,18H,10,12-17H2,1-3H3,(H2,24,26,27);1H
• InChIKey: IRGZQMVCUAUVBH-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 71.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.46
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111641189) is 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide is C/N=C(\NCCC(C)c1ccc(OC)cc1)NCc1cccnc1N1CCOCC1.I.

What is the InChIKey of 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

The InChIKey is IRGZQMVCUAUVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2.HI/c1-18(19-6-8-21(29-3)9-7-19)10-12-26-23(24-2)27-17-20-5-4-11-25-22(20)28-13-15-30-16-14-28;/h4-9,11,18H,10,12-17H2,1-3H3,(H2,24,26,27);1H.

What are the key properties of 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 539.46 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111641189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).