2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethylguanidine;hydroiodide

C22H36IN5O — CID 111594275

About 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethylguanidine;hydroiodide

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111594275) has the molecular formula C22H36IN5O and a molecular weight of 513.47 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111594275
• Molecular Formula: C22H36IN5O
• Molecular Weight: 513.47 g/mol
• Exact Mass: 513.20
• IUPAC Name: 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCC(c1ccc(C)cc1)N(C)C.I
• InChI: InChI=1S/C22H35N5O.HI/c1-8-23-21(26-15-20-24-14-19(28-20)22(3,4)5)25-13-18(27(6)7)17-11-9-16(2)10-12-17;/h9-12,14,18H,8,13,15H2,1-7H3,(H2,23,25,26);1H
• InChIKey: IDXVQNHHVHBYJE-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 65.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.47
LogP ≤ 5	4.26
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-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethylguanidine;hydroiodide (CID 111594275) is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCC(c1ccc(C)cc1)N(C)C.I.

What is the InChIKey of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethylguanidine;hydroiodide?

The InChIKey is IDXVQNHHVHBYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O.HI/c1-8-23-21(26-15-20-24-14-19(28-20)22(3,4)5)25-13-18(27(6)7)17-11-9-16(2)10-12-17;/h9-12,14,18H,8,13,15H2,1-7H3,(H2,23,25,26);1H.

What are the key properties of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethylguanidine;hydroiodide?

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 513.47 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111594275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).