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

C21H33IN4O2 — CID 110061577

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

1-cyclohexyl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 110061577) has the molecular formula C21H33IN4O2 and a molecular weight of 500.43 g/mol. Its IUPAC name is 1-cyclohexyl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-cyclohexyl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 110061577
• Molecular Formula: C21H33IN4O2
• Molecular Weight: 500.43 g/mol
• Exact Mass: 500.16
• IUPAC Name: 1-cyclohexyl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
• SMILES: I.O=C1CC(C/N=C(\NCCc2ccco2)NC2CCCCC2)CN1C1CC1
• InChI: InChI=1S/C21H32N4O2.HI/c26-20-13-16(15-25(20)18-8-9-18)14-23-21(24-17-5-2-1-3-6-17)22-11-10-19-7-4-12-27-19;/h4,7,12,16-18H,1-3,5-6,8-11,13-15H2,(H2,22,23,24);1H
• InChIKey: PIRSLJNVKTXDEU-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 69.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.43
LogP ≤ 5	3.32
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-cyclohexyl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-cyclohexyl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (CID 110061577) is 1-cyclohexyl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-cyclohexyl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is I.O=C1CC(C/N=C(\NCCc2ccco2)NC2CCCCC2)CN1C1CC1.

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

The InChIKey is PIRSLJNVKTXDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2.HI/c26-20-13-16(15-25(20)18-8-9-18)14-23-21(24-17-5-2-1-3-6-17)22-11-10-19-7-4-12-27-19;/h4,7,12,16-18H,1-3,5-6,8-11,13-15H2,(H2,22,23,24);1H.

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

1-cyclohexyl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 500.43 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110061577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).