1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide

C21H43IN4O2 — CID 111967730

About 1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide

1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111967730) has the molecular formula C21H43IN4O2 and a molecular weight of 510.51 g/mol. Its IUPAC name is 1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111967730
• Molecular Formula: C21H43IN4O2
• Molecular Weight: 510.51 g/mol
• Exact Mass: 510.24
• IUPAC Name: 1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
• SMILES: CCOC(CCN/C(=N\C)NCC1CN(CC(C)C)CCO1)C1CCCC1.I
• InChI: InChI=1S/C21H42N4O2.HI/c1-5-26-20(18-8-6-7-9-18)10-11-23-21(22-4)24-14-19-16-25(12-13-27-19)15-17(2)3;/h17-20H,5-16H2,1-4H3,(H2,22,23,24);1H
• InChIKey: XPQGMNAFVGOGAV-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.51
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
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)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (CID 111967730) is 1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is CCOC(CCN/C(=N\C)NCC1CN(CC(C)C)CCO1)C1CCCC1.I.

What is the InChIKey of 1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?

The InChIKey is XPQGMNAFVGOGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N4O2.HI/c1-5-26-20(18-8-6-7-9-18)10-11-23-21(22-4)24-14-19-16-25(12-13-27-19)15-17(2)3;/h17-20H,5-16H2,1-4H3,(H2,22,23,24);1H.

What are the key properties of 1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?

1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 510.51 g/mol, XLogP of 3.11, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-cyclopentyl-3-ethoxypropyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111967730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).