2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide

C22H33IN4O3 — CID 111671783

About 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide

2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide (PubChem CID 111671783) has the molecular formula C22H33IN4O3 and a molecular weight of 528.44 g/mol. Its IUPAC name is 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
• PubChem CID: 111671783
• Molecular Formula: C22H33IN4O3
• Molecular Weight: 528.44 g/mol
• Exact Mass: 528.16
• IUPAC Name: 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(OC2CCCCC2)nc1)NCC(C)(O)c1ccco1.I
• InChI: InChI=1S/C22H32N4O3.HI/c1-3-23-21(26-16-22(2,27)19-10-7-13-28-19)25-15-17-11-12-20(24-14-17)29-18-8-5-4-6-9-18;/h7,10-14,18,27H,3-6,8-9,15-16H2,1-2H3,(H2,23,25,26);1H
• InChIKey: PBGZBZTXAULPIQ-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 91.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.44
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
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 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?

The IUPAC name of 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide (CID 111671783) is 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?

The canonical SMILES for 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC2CCCCC2)nc1)NCC(C)(O)c1ccco1.I.

What is the InChIKey of 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?

The InChIKey is PBGZBZTXAULPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3.HI/c1-3-23-21(26-16-22(2,27)19-10-7-13-28-19)25-15-17-11-12-20(24-14-17)29-18-8-5-4-6-9-18;/h7,10-14,18,27H,3-6,8-9,15-16H2,1-2H3,(H2,23,25,26);1H.

What are the key properties of 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?

2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide has a molecular weight of 528.44 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide is sourced from PubChem (CID 111671783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).