1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide

C20H42IN5O2 — CID 111653451

About 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide

1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111653451) has the molecular formula C20H42IN5O2 and a molecular weight of 511.49 g/mol. Its IUPAC name is 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
• PubChem CID: 111653451
• Molecular Formula: C20H42IN5O2
• Molecular Weight: 511.49 g/mol
• Exact Mass: 511.24
• IUPAC Name: 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCN(C)CCCOC)NCC1(N2CCOCC2)CCCCC1.I
• InChI: InChI=1S/C20H41N5O2.HI/c1-21-19(22-10-12-24(2)11-7-15-26-3)23-18-20(8-5-4-6-9-20)25-13-16-27-17-14-25;/h4-18H2,1-3H3,(H2,21,22,23);1H
• InChIKey: AJTJVSMIPGUDAE-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 61.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.49
LogP ≤ 5	1.77
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 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide (CID 111653451) is 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide is C/N=C(\NCCN(C)CCCOC)NCC1(N2CCOCC2)CCCCC1.I.

What is the InChIKey of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?

The InChIKey is AJTJVSMIPGUDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N5O2.HI/c1-21-19(22-10-12-24(2)11-7-15-26-3)23-18-20(8-5-4-6-9-20)25-13-16-27-17-14-25;/h4-18H2,1-3H3,(H2,21,22,23);1H.

What are the key properties of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?

1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 511.49 g/mol, XLogP of 1.77, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111653451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).