1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine

C20H31N5O — CID 111590441

About 1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine

1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine (PubChem CID 111590441) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine.

Molecular Properties

• Compound Name: 1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
• PubChem CID: 111590441
• Molecular Formula: C20H31N5O
• Molecular Weight: 357.50 g/mol
• Exact Mass: 357.25
• IUPAC Name: 1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
• SMILES: C/N=C(/NCc1coc(-c2ccc(C)cc2)n1)NCC(C)(C)CN(C)C
• InChI: InChI=1S/C20H31N5O/c1-15-7-9-16(10-8-15)18-24-17(12-26-18)11-22-19(21-4)23-13-20(2,3)14-25(5)6/h7-10,12H,11,13-14H2,1-6H3,(H2,21,22,23)
• InChIKey: KMQXLCAAIXTUAH-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 65.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.50
LogP ≤ 5	2.90
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'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine?

The IUPAC name of 1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine (CID 111590441) is 1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine.

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

The canonical SMILES for 1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine is C/N=C(/NCc1coc(-c2ccc(C)cc2)n1)NCC(C)(C)CN(C)C.

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

The InChIKey is KMQXLCAAIXTUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O/c1-15-7-9-16(10-8-15)18-24-17(12-26-18)11-22-19(21-4)23-13-20(2,3)14-25(5)6/h7-10,12H,11,13-14H2,1-6H3,(H2,21,22,23).

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

1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine has a molecular weight of 357.50 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine is sourced from PubChem (CID 111590441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).