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

C24H32IN5O — CID 111590830

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

2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111590830) has the molecular formula C24H32IN5O and a molecular weight of 533.46 g/mol. Its IUPAC name is 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111590830
• Molecular Formula: C24H32IN5O
• Molecular Weight: 533.46 g/mol
• Exact Mass: 533.17
• IUPAC Name: 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(CN(C)C)cc1)NCc1coc(-c2ccc(C)cc2)n1.I
• InChI: InChI=1S/C24H31N5O.HI/c1-5-25-24(26-14-19-8-10-20(11-9-19)16-29(3)4)27-15-22-17-30-23(28-22)21-12-6-18(2)7-13-21;/h6-13,17H,5,14-16H2,1-4H3,(H2,25,26,27);1H
• InChIKey: XVAMAOADGWSTJJ-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 65.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.46
LogP ≤ 5	4.58
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 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide (CID 111590830) is 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CN(C)C)cc1)NCc1coc(-c2ccc(C)cc2)n1.I.

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

The InChIKey is XVAMAOADGWSTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O.HI/c1-5-25-24(26-14-19-8-10-20(11-9-19)16-29(3)4)27-15-22-17-30-23(28-22)21-12-6-18(2)7-13-21;/h6-13,17H,5,14-16H2,1-4H3,(H2,25,26,27);1H.

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

2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 533.46 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111590830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).