1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide

C23H39IN4O — CID 111918998

About 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide

1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111918998) has the molecular formula C23H39IN4O and a molecular weight of 514.50 g/mol. Its IUPAC name is 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111918998
• Molecular Formula: C23H39IN4O
• Molecular Weight: 514.50 g/mol
• Exact Mass: 514.22
• IUPAC Name: 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(COC(C)C)cc1)NC1CCN(C2CCCC2)C1.I
• InChI: InChI=1S/C23H38N4O.HI/c1-4-24-23(26-21-13-14-27(16-21)22-7-5-6-8-22)25-15-19-9-11-20(12-10-19)17-28-18(2)3;/h9-12,18,21-22H,4-8,13-17H2,1-3H3,(H2,24,25,26);1H
• InChIKey: PHJJROGKSBOBSC-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 48.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.50
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111918998) is 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(COC(C)C)cc1)NC1CCN(C2CCCC2)C1.I.

What is the InChIKey of 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is PHJJROGKSBOBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O.HI/c1-4-24-23(26-21-13-14-27(16-21)22-7-5-6-8-22)25-15-19-9-11-20(12-10-19)17-28-18(2)3;/h9-12,18,21-22H,4-8,13-17H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?

1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 514.50 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111918998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).