1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide

C21H36IN3O3 — CID 111991384

About 1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide

1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111991384) has the molecular formula C21H36IN3O3 and a molecular weight of 505.44 g/mol. Its IUPAC name is 1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111991384
• Molecular Formula: C21H36IN3O3
• Molecular Weight: 505.44 g/mol
• Exact Mass: 505.18
• IUPAC Name: 1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(OC)c(O)c1)NCCC(OCC)C1CCCC1.I
• InChI: InChI=1S/C21H35N3O3.HI/c1-4-22-21(24-15-16-10-11-20(26-3)18(25)14-16)23-13-12-19(27-5-2)17-8-6-7-9-17;/h10-11,14,17,19,25H,4-9,12-13,15H2,1-3H3,(H2,22,23,24);1H
• InChIKey: APEOOMPXHNIJHD-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 75.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.44
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111991384) is 1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(O)c1)NCCC(OCC)C1CCCC1.I.

What is the InChIKey of 1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide?

The InChIKey is APEOOMPXHNIJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3.HI/c1-4-22-21(24-15-16-10-11-20(26-3)18(25)14-16)23-13-12-19(27-5-2)17-8-6-7-9-17;/h10-11,14,17,19,25H,4-9,12-13,15H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide?

1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 505.44 g/mol, XLogP of 4.06, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111991384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).