1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

C21H34IN5O — CID 111584523

About 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111584523) has the molecular formula C21H34IN5O and a molecular weight of 499.44 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111584523
• Molecular Formula: C21H34IN5O
• Molecular Weight: 499.44 g/mol
• Exact Mass: 499.18
• IUPAC Name: 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(C(C)C)no1)NCCCN(C)Cc1ccccc1.I
• InChI: InChI=1S/C21H33N5O.HI/c1-5-22-21(24-15-19-14-20(17(2)3)25-27-19)23-12-9-13-26(4)16-18-10-7-6-8-11-18;/h6-8,10-11,14,17H,5,9,12-13,15-16H2,1-4H3,(H2,22,23,24);1H
• InChIKey: YRHLXWNHUANHAN-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 65.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.44
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111584523) is 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(C(C)C)no1)NCCCN(C)Cc1ccccc1.I.

What is the InChIKey of 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The InChIKey is YRHLXWNHUANHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O.HI/c1-5-22-21(24-15-19-14-20(17(2)3)25-27-19)23-12-9-13-26(4)16-18-10-7-6-8-11-18;/h6-8,10-11,14,17H,5,9,12-13,15-16H2,1-4H3,(H2,22,23,24);1H.

What are the key properties of 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 499.44 g/mol, XLogP of 3.99, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111584523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).