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

C22H34IN5O — CID 111553594

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

1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111553594) has the molecular formula C22H34IN5O and a molecular weight of 511.45 g/mol. Its IUPAC name is 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111553594
• Molecular Formula: C22H34IN5O
• Molecular Weight: 511.45 g/mol
• Exact Mass: 511.18
• IUPAC Name: 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1coc(-c2ccccc2)n1)NCC1(N(C)C)CCCC(C)C1.I
• InChI: InChI=1S/C22H33N5O.HI/c1-17-9-8-12-22(13-17,27(3)4)16-25-21(23-2)24-14-19-15-28-20(26-19)18-10-6-5-7-11-18;/h5-7,10-11,15,17H,8-9,12-14,16H2,1-4H3,(H2,23,24,25);1H
• InChIKey: ZMQRSVYZYHVZBL-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 65.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• 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-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (CID 111553594) is 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1coc(-c2ccccc2)n1)NCC1(N(C)C)CCCC(C)C1.I.

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

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

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

1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 511.45 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111553594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).