1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

C18H30IN5O — CID 111913729

About 1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (PubChem CID 111913729) has the molecular formula C18H30IN5O and a molecular weight of 459.38 g/mol. Its IUPAC name is 1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
• PubChem CID: 111913729
• Molecular Formula: C18H30IN5O
• Molecular Weight: 459.38 g/mol
• Exact Mass: 459.15
• IUPAC Name: 1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CCN(C)CC)NC1CC(=O)N(c2ccccc2)C1.I
• InChI: InChI=1S/C18H29N5O.HI/c1-4-19-18(20-11-12-22(3)5-2)21-15-13-17(24)23(14-15)16-9-7-6-8-10-16;/h6-10,15H,4-5,11-14H2,1-3H3,(H2,19,20,21);1H
• InChIKey: ATVOARZTBRTOSQ-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.38
LogP ≤ 5	1.92
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-[ethyl(methyl)amino]ethyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (CID 111913729) is 1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is CCN/C(=N\CCN(C)CC)NC1CC(=O)N(c2ccccc2)C1.I.

What is the InChIKey of 1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?

The InChIKey is ATVOARZTBRTOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O.HI/c1-4-19-18(20-11-12-22(3)5-2)21-15-13-17(24)23(14-15)16-9-7-6-8-10-16;/h6-10,15H,4-5,11-14H2,1-3H3,(H2,19,20,21);1H.

What are the key properties of 1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?

1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide has a molecular weight of 459.38 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 111913729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).