1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

C21H34IN5O2 — CID 111509996

About 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111509996) has the molecular formula C21H34IN5O2 and a molecular weight of 515.44 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111509996
• Molecular Formula: C21H34IN5O2
• Molecular Weight: 515.44 g/mol
• Exact Mass: 515.18
• IUPAC Name: 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• SMILES: CCC(CC)c1cc(CN/C(=N/C)NCC(c2ccco2)N2CCCC2)on1.I
• InChI: InChI=1S/C21H33N5O2.HI/c1-4-16(5-2)18-13-17(28-25-18)14-23-21(22-3)24-15-19(20-9-8-12-27-20)26-10-6-7-11-26;/h8-9,12-13,16,19H,4-7,10-11,14-15H2,1-3H3,(H2,22,23,24);1H
• InChIKey: KXEAQCRQUMKMNV-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 78.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.44
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111509996) is 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is CCC(CC)c1cc(CN/C(=N/C)NCC(c2ccco2)N2CCCC2)on1.I.

What is the InChIKey of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The InChIKey is KXEAQCRQUMKMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2.HI/c1-4-16(5-2)18-13-17(28-25-18)14-23-21(22-3)24-15-19(20-9-8-12-27-20)26-10-6-7-11-26;/h8-9,12-13,16,19H,4-7,10-11,14-15H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 515.44 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111509996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).