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

C23H41IN4O2 — CID 111369326

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

1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111369326) has the molecular formula C23H41IN4O2 and a molecular weight of 532.51 g/mol. Its IUPAC name is 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111369326
• Molecular Formula: C23H41IN4O2
• Molecular Weight: 532.51 g/mol
• Exact Mass: 532.23
• IUPAC Name: 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(COC(C)C)c1)NCC1CN(CC(C)C)CCO1.I
• InChI: InChI=1S/C23H40N4O2.HI/c1-6-24-23(26-14-22-16-27(10-11-28-22)15-18(2)3)25-13-20-8-7-9-21(12-20)17-29-19(4)5;/h7-9,12,18-19,22H,6,10-11,13-17H2,1-5H3,(H2,24,25,26);1H
• InChIKey: BYRYLJBLMPNIPW-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.51
LogP ≤ 5	3.64
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-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111369326) is 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(COC(C)C)c1)NCC1CN(CC(C)C)CCO1.I.

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

The InChIKey is BYRYLJBLMPNIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O2.HI/c1-6-24-23(26-14-22-16-27(10-11-28-22)15-18(2)3)25-13-20-8-7-9-21(12-20)17-29-19(4)5;/h7-9,12,18-19,22H,6,10-11,13-17H2,1-5H3,(H2,24,25,26);1H.

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

1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 532.51 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111369326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).