1-[2-(6-bromonaphthalen-2-yl)oxyethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine

C21H25BrN4O2 — CID 109429425

About 1-[2-(6-bromonaphthalen-2-yl)oxyethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine

1-[2-(6-bromonaphthalen-2-yl)oxyethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine (PubChem CID 109429425) has the molecular formula C21H25BrN4O2 and a molecular weight of 445.36 g/mol. Its IUPAC name is 1-[2-(6-bromonaphthalen-2-yl)oxyethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine.

Molecular Properties

• Compound Name: 1-[2-(6-bromonaphthalen-2-yl)oxyethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
• PubChem CID: 109429425
• Molecular Formula: C21H25BrN4O2
• Molecular Weight: 445.36 g/mol
• Exact Mass: 444.12
• IUPAC Name: 1-[2-(6-bromonaphthalen-2-yl)oxyethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
• SMILES: CCN/C(=N\Cc1nc(C)c(C)o1)NCCOc1ccc2cc(Br)ccc2c1
• InChI: InChI=1S/C21H25BrN4O2/c1-4-23-21(25-13-20-26-14(2)15(3)28-20)24-9-10-27-19-8-6-16-11-18(22)7-5-17(16)12-19/h5-8,11-12H,4,9-10,13H2,1-3H3,(H2,23,24,25)
• InChIKey: GUQMGKRURWCUKF-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 71.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.36
LogP ≤ 5	4.34
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'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-bromonaphthalen-2-yl)oxyethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine?

The IUPAC name of 1-[2-(6-bromonaphthalen-2-yl)oxyethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine (CID 109429425) is 1-[2-(6-bromonaphthalen-2-yl)oxyethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine.

What is the SMILES notation for 1-[2-(6-bromonaphthalen-2-yl)oxyethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine?

The canonical SMILES for 1-[2-(6-bromonaphthalen-2-yl)oxyethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine is CCN/C(=N\Cc1nc(C)c(C)o1)NCCOc1ccc2cc(Br)ccc2c1.

What is the InChIKey of 1-[2-(6-bromonaphthalen-2-yl)oxyethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine?

The InChIKey is GUQMGKRURWCUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O2/c1-4-23-21(25-13-20-26-14(2)15(3)28-20)24-9-10-27-19-8-6-16-11-18(22)7-5-17(16)12-19/h5-8,11-12H,4,9-10,13H2,1-3H3,(H2,23,24,25).

What are the key properties of 1-[2-(6-bromonaphthalen-2-yl)oxyethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine?

1-[2-(6-bromonaphthalen-2-yl)oxyethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine has a molecular weight of 445.36 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(6-bromonaphthalen-2-yl)oxyethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine is sourced from PubChem (CID 109429425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).