2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C23H39IN4O3 — CID 111564569

About 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111564569) has the molecular formula C23H39IN4O3 and a molecular weight of 546.49 g/mol. Its IUPAC name is 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111564569
• Molecular Formula: C23H39IN4O3
• Molecular Weight: 546.49 g/mol
• Exact Mass: 546.21
• IUPAC Name: 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(OC)c1OC1CCCC1)NCCCN1CCOCC1.I
• InChI: InChI=1S/C23H38N4O3.HI/c1-3-24-23(25-12-7-13-27-14-16-29-17-15-27)26-18-19-8-6-11-21(28-2)22(19)30-20-9-4-5-10-20;/h6,8,11,20H,3-5,7,9-10,12-18H2,1-2H3,(H2,24,25,26);1H
• InChIKey: FPSRHWFEHCSXJJ-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 67.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.49
LogP ≤ 5	3.41
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-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111564569) is 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1OC1CCCC1)NCCCN1CCOCC1.I.

What is the InChIKey of 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The InChIKey is FPSRHWFEHCSXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3.HI/c1-3-24-23(25-12-7-13-27-14-16-29-17-15-27)26-18-19-8-6-11-21(28-2)22(19)30-20-9-4-5-10-20;/h6,8,11,20H,3-5,7,9-10,12-18H2,1-2H3,(H2,24,25,26);1H.

What are the key properties of 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 546.49 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111564569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).