4-(1,3-benzoxazol-2-yl)-1-N-tert-butylbenzene-1,2-diamine;2-(1-tert-butyl-2-methylbenzimidazol-5-yl)-1,3-benzoxazole

C36H38N6O2 — CID 160952914

About 4-(1,3-benzoxazol-2-yl)-1-N-tert-butylbenzene-1,2-diamine;2-(1-tert-butyl-2-methylbenzimidazol-5-yl)-1,3-benzoxazole

4-(1,3-benzoxazol-2-yl)-1-N-tert-butylbenzene-1,2-diamine;2-(1-tert-butyl-2-methylbenzimidazol-5-yl)-1,3-benzoxazole (PubChem CID 160952914) has the molecular formula C36H38N6O2 and a molecular weight of 586.74 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-yl)-1-N-tert-butylbenzene-1,2-diamine;2-(1-tert-butyl-2-methylbenzimidazol-5-yl)-1,3-benzoxazole.

Molecular Properties

• Compound Name: 4-(1,3-benzoxazol-2-yl)-1-N-tert-butylbenzene-1,2-diamine;2-(1-tert-butyl-2-methylbenzimidazol-5-yl)-1,3-benzoxazole
• PubChem CID: 160952914
• Molecular Formula: C36H38N6O2
• Molecular Weight: 586.74 g/mol
• Exact Mass: 586.31
• IUPAC Name: 4-(1,3-benzoxazol-2-yl)-1-N-tert-butylbenzene-1,2-diamine;2-(1-tert-butyl-2-methylbenzimidazol-5-yl)-1,3-benzoxazole
• SMILES: CC(C)(C)Nc1ccc(-c2nc3ccccc3o2)cc1N.Cc1nc2cc(-c3nc4ccccc4o3)ccc2n1C(C)(C)C
• InChI: InChI=1S/C19H19N3O.C17H19N3O/c1-12-20-15-11-13(9-10-16(15)22(12)19(2,3)4)18-21-14-7-5-6-8-17(14)23-18;1-17(2,3)20-13-9-8-11(10-12(13)18)16-19-14-6-4-5-7-15(14)21-16/h5-11H,1-4H3;4-10,20H,18H2,1-3H3
• InChIKey: SVZQHMQUKQZJHP-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 107.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.74
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-yl)-1-N-tert-butylbenzene-1,2-diamine;2-(1-tert-butyl-2-methylbenzimidazol-5-yl)-1,3-benzoxazole?

The IUPAC name of 4-(1,3-benzoxazol-2-yl)-1-N-tert-butylbenzene-1,2-diamine;2-(1-tert-butyl-2-methylbenzimidazol-5-yl)-1,3-benzoxazole (CID 160952914) is 4-(1,3-benzoxazol-2-yl)-1-N-tert-butylbenzene-1,2-diamine;2-(1-tert-butyl-2-methylbenzimidazol-5-yl)-1,3-benzoxazole.

What is the SMILES notation for 4-(1,3-benzoxazol-2-yl)-1-N-tert-butylbenzene-1,2-diamine;2-(1-tert-butyl-2-methylbenzimidazol-5-yl)-1,3-benzoxazole?

The canonical SMILES for 4-(1,3-benzoxazol-2-yl)-1-N-tert-butylbenzene-1,2-diamine;2-(1-tert-butyl-2-methylbenzimidazol-5-yl)-1,3-benzoxazole is CC(C)(C)Nc1ccc(-c2nc3ccccc3o2)cc1N.Cc1nc2cc(-c3nc4ccccc4o3)ccc2n1C(C)(C)C.

What is the InChIKey of 4-(1,3-benzoxazol-2-yl)-1-N-tert-butylbenzene-1,2-diamine;2-(1-tert-butyl-2-methylbenzimidazol-5-yl)-1,3-benzoxazole?

The InChIKey is SVZQHMQUKQZJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O.C17H19N3O/c1-12-20-15-11-13(9-10-16(15)22(12)19(2,3)4)18-21-14-7-5-6-8-17(14)23-18;1-17(2,3)20-13-9-8-11(10-12(13)18)16-19-14-6-4-5-7-15(14)21-16/h5-11H,1-4H3;4-10,20H,18H2,1-3H3.

What are the key properties of 4-(1,3-benzoxazol-2-yl)-1-N-tert-butylbenzene-1,2-diamine;2-(1-tert-butyl-2-methylbenzimidazol-5-yl)-1,3-benzoxazole?

4-(1,3-benzoxazol-2-yl)-1-N-tert-butylbenzene-1,2-diamine;2-(1-tert-butyl-2-methylbenzimidazol-5-yl)-1,3-benzoxazole has a molecular weight of 586.74 g/mol, XLogP of 9.20, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzoxazol-2-yl)-1-N-tert-butylbenzene-1,2-diamine;2-(1-tert-butyl-2-methylbenzimidazol-5-yl)-1,3-benzoxazole is sourced from PubChem (CID 160952914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).