1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

C23H39IN4O3 — CID 111644469

About 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111644469) has the molecular formula C23H39IN4O3 and a molecular weight of 546.49 g/mol. Its IUPAC name is 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111644469
• Molecular Formula: C23H39IN4O3
• Molecular Weight: 546.49 g/mol
• Exact Mass: 546.21
• IUPAC Name: 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCOCC1CCOCC1)NCc1ccc(OC2CCCCC2)nc1.I
• InChI: InChI=1S/C23H38N4O3.HI/c1-24-23(25-12-5-13-29-18-19-10-14-28-15-11-19)27-17-20-8-9-22(26-16-20)30-21-6-3-2-4-7-21;/h8-9,16,19,21H,2-7,10-15,17-18H2,1H3,(H2,24,25,27);1H
• InChIKey: UHWSHCIGJUKFJH-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 77.00 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	546.49
LogP ≤ 5	3.91
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 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 111644469) is 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCOCC1)NCc1ccc(OC2CCCCC2)nc1.I.

What is the InChIKey of 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The InChIKey is UHWSHCIGJUKFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3.HI/c1-24-23(25-12-5-13-29-18-19-10-14-28-15-11-19)27-17-20-8-9-22(26-16-20)30-21-6-3-2-4-7-21;/h8-9,16,19,21H,2-7,10-15,17-18H2,1H3,(H2,24,25,27);1H.

What are the key properties of 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 546.49 g/mol, XLogP of 3.91, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111644469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).