1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide

C23H42IN5OS — CID 111368530

About 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide

1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111368530) has the molecular formula C23H42IN5OS and a molecular weight of 563.59 g/mol. Its IUPAC name is 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111368530
• Molecular Formula: C23H42IN5OS
• Molecular Weight: 563.59 g/mol
• Exact Mass: 563.22
• IUPAC Name: 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1CCCN(Cc2cccs2)C1)NCC1CN(CC(C)C)CCO1.I
• InChI: InChI=1S/C23H41N5OS.HI/c1-4-24-23(26-14-21-17-28(10-11-29-21)15-19(2)3)25-13-20-7-5-9-27(16-20)18-22-8-6-12-30-22;/h6,8,12,19-21H,4-5,7,9-11,13-18H2,1-3H3,(H2,24,25,26);1H
• InChIKey: QCQNEVGLTYNMPX-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.59
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
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 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide (CID 111368530) is 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCCN(Cc2cccs2)C1)NCC1CN(CC(C)C)CCO1.I.

What is the InChIKey of 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide?

The InChIKey is QCQNEVGLTYNMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5OS.HI/c1-4-24-23(26-14-21-17-28(10-11-29-21)15-19(2)3)25-13-20-7-5-9-27(16-20)18-22-8-6-12-30-22;/h6,8,12,19-21H,4-5,7,9-11,13-18H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide?

1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 563.59 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111368530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).