1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

C22H34IN5O — CID 111553984

About 1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111553984) has the molecular formula C22H34IN5O and a molecular weight of 511.45 g/mol. Its IUPAC name is 1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111553984
• Molecular Formula: C22H34IN5O
• Molecular Weight: 511.45 g/mol
• Exact Mass: 511.18
• IUPAC Name: 1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1coc(-c2ccccc2)n1)NCC(C(C)C)N1CCCC1.I
• InChI: InChI=1S/C22H33N5O.HI/c1-4-23-22(25-15-20(17(2)3)27-12-8-9-13-27)24-14-19-16-28-21(26-19)18-10-6-5-7-11-18;/h5-7,10-11,16-17,20H,4,8-9,12-15H2,1-3H3,(H2,23,24,25);1H
• InChIKey: LREZFDBOGXJICF-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 65.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.45
LogP ≤ 5	4.14
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-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (CID 111553984) is 1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1coc(-c2ccccc2)n1)NCC(C(C)C)N1CCCC1.I.

What is the InChIKey of 1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is LREZFDBOGXJICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O.HI/c1-4-23-22(25-15-20(17(2)3)27-12-8-9-13-27)24-14-19-16-28-21(26-19)18-10-6-5-7-11-18;/h5-7,10-11,16-17,20H,4,8-9,12-15H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 511.45 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111553984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).