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

C22H38IN5O — CID 111909506

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

1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (PubChem CID 111909506) has the molecular formula C22H38IN5O and a molecular weight of 515.48 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
• PubChem CID: 111909506
• Molecular Formula: C22H38IN5O
• Molecular Weight: 515.48 g/mol
• Exact Mass: 515.21
• IUPAC Name: 1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1CN(CC(C)C)CCO1)NC1CCN(c2ccccc2)C1.I
• InChI: InChI=1S/C22H37N5O.HI/c1-4-23-22(24-14-21-17-26(12-13-28-21)15-18(2)3)25-19-10-11-27(16-19)20-8-6-5-7-9-20;/h5-9,18-19,21H,4,10-17H2,1-3H3,(H2,23,24,25);1H
• InChIKey: HEEDAMOCFHMYQU-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.48
LogP ≤ 5	2.80
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-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (CID 111909506) is 1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is CCN/C(=N\CC1CN(CC(C)C)CCO1)NC1CCN(c2ccccc2)C1.I.

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

The InChIKey is HEEDAMOCFHMYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O.HI/c1-4-23-22(24-14-21-17-26(12-13-28-21)15-18(2)3)25-19-10-11-27(16-19)20-8-6-5-7-9-20;/h5-9,18-19,21H,4,10-17H2,1-3H3,(H2,23,24,25);1H.

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

1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide has a molecular weight of 515.48 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 111909506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).