2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide

C21H31IN4O3 — CID 111671871

About 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide

2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide (PubChem CID 111671871) has the molecular formula C21H31IN4O3 and a molecular weight of 514.41 g/mol. Its IUPAC name is 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
• PubChem CID: 111671871
• Molecular Formula: C21H31IN4O3
• Molecular Weight: 514.41 g/mol
• Exact Mass: 514.14
• IUPAC Name: 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccnc(OC2CCCC2)c1)NCC(C)(O)c1ccco1.I
• InChI: InChI=1S/C21H30N4O3.HI/c1-3-22-20(25-15-21(2,26)18-9-6-12-27-18)24-14-16-10-11-23-19(13-16)28-17-7-4-5-8-17;/h6,9-13,17,26H,3-5,7-8,14-15H2,1-2H3,(H2,22,24,25);1H
• InChIKey: PMQVDQSEMHQNRN-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 91.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.41
LogP ≤ 5	3.58
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-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?

The IUPAC name of 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide (CID 111671871) is 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?

The canonical SMILES for 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnc(OC2CCCC2)c1)NCC(C)(O)c1ccco1.I.

What is the InChIKey of 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?

The InChIKey is PMQVDQSEMHQNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3.HI/c1-3-22-20(25-15-21(2,26)18-9-6-12-27-18)24-14-16-10-11-23-19(13-16)28-17-7-4-5-8-17;/h6,9-13,17,26H,3-5,7-8,14-15H2,1-2H3,(H2,22,24,25);1H.

What are the key properties of 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?

2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide has a molecular weight of 514.41 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide is sourced from PubChem (CID 111671871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).