tert-butyl N-[2-[(4,5-dimethyl-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate;4,5-dimethyl-1,2-benzoxazole;hydrochloride

C25H32ClN3O5 — CID 161068619

About tert-butyl N-[2-[(4,5-dimethyl-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate;4,5-dimethyl-1,2-benzoxazole;hydrochloride

tert-butyl N-[2-[(4,5-dimethyl-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate;4,5-dimethyl-1,2-benzoxazole;hydrochloride (PubChem CID 161068619) has the molecular formula C25H32ClN3O5 and a molecular weight of 490.00 g/mol. Its IUPAC name is tert-butyl N-[2-[(4,5-dimethyl-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate;4,5-dimethyl-1,2-benzoxazole;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-[2-[(4,5-dimethyl-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate;4,5-dimethyl-1,2-benzoxazole;hydrochloride
• PubChem CID: 161068619
• Molecular Formula: C25H32ClN3O5
• Molecular Weight: 490.00 g/mol
• Exact Mass: 489.20
• IUPAC Name: tert-butyl N-[2-[(4,5-dimethyl-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate;4,5-dimethyl-1,2-benzoxazole;hydrochloride
• SMILES: Cc1ccc2onc(OCCNC(=O)OC(C)(C)C)c2c1C.Cc1ccc2oncc2c1C.Cl
• InChI: InChI=1S/C16H22N2O4.C9H9NO.ClH/c1-10-6-7-12-13(11(10)2)14(18-22-12)20-9-8-17-15(19)21-16(3,4)5;1-6-3-4-9-8(7(6)2)5-10-11-9;/h6-7H,8-9H2,1-5H3,(H,17,19);3-5H,1-2H3;1H
• InChIKey: UPNGWQCQMKLTAB-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.00
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4,5-dimethyl-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate;4,5-dimethyl-1,2-benzoxazole;hydrochloride?

The IUPAC name of tert-butyl N-[2-[(4,5-dimethyl-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate;4,5-dimethyl-1,2-benzoxazole;hydrochloride (CID 161068619) is tert-butyl N-[2-[(4,5-dimethyl-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate;4,5-dimethyl-1,2-benzoxazole;hydrochloride.

What is the SMILES notation for tert-butyl N-[2-[(4,5-dimethyl-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate;4,5-dimethyl-1,2-benzoxazole;hydrochloride?

The canonical SMILES for tert-butyl N-[2-[(4,5-dimethyl-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate;4,5-dimethyl-1,2-benzoxazole;hydrochloride is Cc1ccc2onc(OCCNC(=O)OC(C)(C)C)c2c1C.Cc1ccc2oncc2c1C.Cl.

What is the InChIKey of tert-butyl N-[2-[(4,5-dimethyl-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate;4,5-dimethyl-1,2-benzoxazole;hydrochloride?

The InChIKey is UPNGWQCQMKLTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4.C9H9NO.ClH/c1-10-6-7-12-13(11(10)2)14(18-22-12)20-9-8-17-15(19)21-16(3,4)5;1-6-3-4-9-8(7(6)2)5-10-11-9;/h6-7H,8-9H2,1-5H3,(H,17,19);3-5H,1-2H3;1H.

What are the key properties of tert-butyl N-[2-[(4,5-dimethyl-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate;4,5-dimethyl-1,2-benzoxazole;hydrochloride?

tert-butyl N-[2-[(4,5-dimethyl-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate;4,5-dimethyl-1,2-benzoxazole;hydrochloride has a molecular weight of 490.00 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[(4,5-dimethyl-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate;4,5-dimethyl-1,2-benzoxazole;hydrochloride is sourced from PubChem (CID 161068619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).