2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide

C24H33IN4O3 — CID 110061585

About 2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide

2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 110061585) has the molecular formula C24H33IN4O3 and a molecular weight of 552.46 g/mol. Its IUPAC name is 2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
• PubChem CID: 110061585
• Molecular Formula: C24H33IN4O3
• Molecular Weight: 552.46 g/mol
• Exact Mass: 552.16
• IUPAC Name: 2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
• SMILES: COc1ccc(CCN/C(=N/CC2CC(=O)N(C3CC3)C2)NCCc2ccco2)cc1.I
• InChI: InChI=1S/C24H32N4O3.HI/c1-30-21-8-4-18(5-9-21)10-12-25-24(26-13-11-22-3-2-14-31-22)27-16-19-15-23(29)28(17-19)20-6-7-20;/h2-5,8-9,14,19-20H,6-7,10-13,15-17H2,1H3,(H2,25,26,27);1H
• InChIKey: UJXZVPSZEXMZJR-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 79.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.46
LogP ≤ 5	3.24
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 2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide (CID 110061585) is 2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide is COc1ccc(CCN/C(=N/CC2CC(=O)N(C3CC3)C2)NCCc2ccco2)cc1.I.

What is the InChIKey of 2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?

The InChIKey is UJXZVPSZEXMZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3.HI/c1-30-21-8-4-18(5-9-21)10-12-25-24(26-13-11-22-3-2-14-31-22)27-16-19-15-23(29)28(17-19)20-6-7-20;/h2-5,8-9,14,19-20H,6-7,10-13,15-17H2,1H3,(H2,25,26,27);1H.

What are the key properties of 2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?

2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 552.46 g/mol, XLogP of 3.24, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110061585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).