1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide

C22H43IN4O2 — CID 109482441

About 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide

1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 109482441) has the molecular formula C22H43IN4O2 and a molecular weight of 522.52 g/mol. Its IUPAC name is 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 109482441
• Molecular Formula: C22H43IN4O2
• Molecular Weight: 522.52 g/mol
• Exact Mass: 522.24
• IUPAC Name: 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCC(C1CCOC1)N1CCOCC1)NC(C)CCC1CCCCC1.I
• InChI: InChI=1S/C22H42N4O2.HI/c1-18(8-9-19-6-4-3-5-7-19)25-22(23-2)24-16-21(20-10-13-28-17-20)26-11-14-27-15-12-26;/h18-21H,3-17H2,1-2H3,(H2,23,24,25);1H
• InChIKey: LMVCIYYCEOQWMX-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.52
LogP ≤ 5	3.26
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-(4-cyclohexylbutan-2-yl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide (CID 109482441) is 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCC(C1CCOC1)N1CCOCC1)NC(C)CCC1CCCCC1.I.

What is the InChIKey of 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide?

The InChIKey is LMVCIYYCEOQWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N4O2.HI/c1-18(8-9-19-6-4-3-5-7-19)25-22(23-2)24-16-21(20-10-13-28-17-20)26-11-14-27-15-12-26;/h18-21H,3-17H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide?

1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 522.52 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109482441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).