2-(3-cyclohexyloxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

C22H39IN4O3 — CID 111777431

About 2-(3-cyclohexyloxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

2-(3-cyclohexyloxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (PubChem CID 111777431) has the molecular formula C22H39IN4O3 and a molecular weight of 534.48 g/mol. Its IUPAC name is 2-(3-cyclohexyloxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-(3-cyclohexyloxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
• PubChem CID: 111777431
• Molecular Formula: C22H39IN4O3
• Molecular Weight: 534.48 g/mol
• Exact Mass: 534.21
• IUPAC Name: 2-(3-cyclohexyloxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
• SMILES: I.c1coc(CCN/C(=N\CCCOC2CCCCC2)NCCN2CCOCC2)c1
• InChI: InChI=1S/C22H38N4O3.HI/c1-2-6-20(7-3-1)29-17-5-10-23-22(24-11-9-21-8-4-16-28-21)25-12-13-26-14-18-27-19-15-26;/h4,8,16,20H,1-3,5-7,9-15,17-19H2,(H2,23,24,25);1H
• InChIKey: SDNOPYZYBGFWTM-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 71.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.48
LogP ≤ 5	3.05
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-(3-cyclohexyloxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?

The IUPAC name of 2-(3-cyclohexyloxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (CID 111777431) is 2-(3-cyclohexyloxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-(3-cyclohexyloxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 2-(3-cyclohexyloxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is I.c1coc(CCN/C(=N\CCCOC2CCCCC2)NCCN2CCOCC2)c1.

What is the InChIKey of 2-(3-cyclohexyloxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?

The InChIKey is SDNOPYZYBGFWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3.HI/c1-2-6-20(7-3-1)29-17-5-10-23-22(24-11-9-21-8-4-16-28-21)25-12-13-26-14-18-27-19-15-26;/h4,8,16,20H,1-3,5-7,9-15,17-19H2,(H2,23,24,25);1H.

What are the key properties of 2-(3-cyclohexyloxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?

2-(3-cyclohexyloxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide has a molecular weight of 534.48 g/mol, XLogP of 3.05, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-cyclohexyloxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111777431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).