1-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

C19H28IN5O3 — CID 119150503

About 1-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

1-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 119150503) has the molecular formula C19H28IN5O3 and a molecular weight of 501.37 g/mol. Its IUPAC name is 1-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
• PubChem CID: 119150503
• Molecular Formula: C19H28IN5O3
• Molecular Weight: 501.37 g/mol
• Exact Mass: 501.12
• IUPAC Name: 1-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
• SMILES: C/N=C(\NCC(=O)N1CCCC1)NC1CC(=O)N(c2cccc(OC)c2)C1.I
• InChI: InChI=1S/C19H27N5O3.HI/c1-20-19(21-12-18(26)23-8-3-4-9-23)22-14-10-17(25)24(13-14)15-6-5-7-16(11-15)27-2;/h5-7,11,14H,3-4,8-10,12-13H2,1-2H3,(H2,20,21,22);1H
• InChIKey: GPUZDOAJERZTTJ-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 86.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.37
LogP ≤ 5	1.21
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-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (CID 119150503) is 1-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is C/N=C(\NCC(=O)N1CCCC1)NC1CC(=O)N(c2cccc(OC)c2)C1.I.

What is the InChIKey of 1-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?

The InChIKey is GPUZDOAJERZTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3.HI/c1-20-19(21-12-18(26)23-8-3-4-9-23)22-14-10-17(25)24(13-14)15-6-5-7-16(11-15)27-2;/h5-7,11,14H,3-4,8-10,12-13H2,1-2H3,(H2,20,21,22);1H.

What are the key properties of 1-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?

1-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 501.37 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 119150503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).