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

C22H39IN4O — CID 111317139

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

1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111317139) has the molecular formula C22H39IN4O and a molecular weight of 502.49 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
• PubChem CID: 111317139
• Molecular Formula: C22H39IN4O
• Molecular Weight: 502.49 g/mol
• Exact Mass: 502.22
• IUPAC Name: 1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1OCC(C)C)NC1CCN(C(C)C)CC1.I
• InChI: InChI=1S/C22H38N4O.HI/c1-6-23-22(25-20-11-13-26(14-12-20)18(4)5)24-15-19-9-7-8-10-21(19)27-16-17(2)3;/h7-10,17-18,20H,6,11-16H2,1-5H3,(H2,23,24,25);1H
• InChIKey: MBGBDBGGQCGARV-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 48.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.49
LogP ≤ 5	4.27
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-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111317139) is 1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OCC(C)C)NC1CCN(C(C)C)CC1.I.

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

The InChIKey is MBGBDBGGQCGARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O.HI/c1-6-23-22(25-20-11-13-26(14-12-20)18(4)5)24-15-19-9-7-8-10-21(19)27-16-17(2)3;/h7-10,17-18,20H,6,11-16H2,1-5H3,(H2,23,24,25);1H.

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

1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 502.49 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111317139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).