1-[(1-benzyl-5-methylpyrrolidin-3-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide

C22H34IN5O — CID 109430904

About 1-[(1-benzyl-5-methylpyrrolidin-3-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide

1-[(1-benzyl-5-methylpyrrolidin-3-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 109430904) has the molecular formula C22H34IN5O and a molecular weight of 511.45 g/mol. Its IUPAC name is 1-[(1-benzyl-5-methylpyrrolidin-3-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(1-benzyl-5-methylpyrrolidin-3-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 109430904
• Molecular Formula: C22H34IN5O
• Molecular Weight: 511.45 g/mol
• Exact Mass: 511.18
• IUPAC Name: 1-[(1-benzyl-5-methylpyrrolidin-3-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nc(C)c(C)o1)NCC1CC(C)N(Cc2ccccc2)C1.I
• InChI: InChI=1S/C22H33N5O.HI/c1-5-23-22(25-13-21-26-17(3)18(4)28-21)24-12-20-11-16(2)27(15-20)14-19-9-7-6-8-10-19;/h6-10,16,20H,5,11-15H2,1-4H3,(H2,23,24,25);1H
• InChIKey: XWAVUOCNIBPTHO-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 65.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.45
LogP ≤ 5	3.88
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-benzyl-5-methylpyrrolidin-3-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 1-[(1-benzyl-5-methylpyrrolidin-3-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide (CID 109430904) is 1-[(1-benzyl-5-methylpyrrolidin-3-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 1-[(1-benzyl-5-methylpyrrolidin-3-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 1-[(1-benzyl-5-methylpyrrolidin-3-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1nc(C)c(C)o1)NCC1CC(C)N(Cc2ccccc2)C1.I.

What is the InChIKey of 1-[(1-benzyl-5-methylpyrrolidin-3-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?

The InChIKey is XWAVUOCNIBPTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O.HI/c1-5-23-22(25-13-21-26-17(3)18(4)28-21)24-12-20-11-16(2)27(15-20)14-19-9-7-6-8-10-19;/h6-10,16,20H,5,11-15H2,1-4H3,(H2,23,24,25);1H.

What are the key properties of 1-[(1-benzyl-5-methylpyrrolidin-3-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?

1-[(1-benzyl-5-methylpyrrolidin-3-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 511.45 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-benzyl-5-methylpyrrolidin-3-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 109430904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).