2-tert-butyl-4,5-dimethyl-1H-benzimidazole;2-tert-butyl-5,6-dimethyl-1H-benzimidazole;1-methyl-2-propan-2-ylbenzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-quinolin-4-one

C₆₉H₈₇N₁₁O₂ — CID 158079081

About 2-tert-butyl-4,5-dimethyl-1H-benzimidazole;2-tert-butyl-5,6-dimethyl-1H-benzimidazole;1-methyl-2-propan-2-ylbenzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-quinolin-4-one

2-tert-butyl-4,5-dimethyl-1H-benzimidazole;2-tert-butyl-5,6-dimethyl-1H-benzimidazole;1-methyl-2-propan-2-ylbenzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-quinolin-4-one (PubChem CID 158079081) has the molecular formula C₆₉H₈₇N₁₁O₂ and a molecular weight of 1102.53 g/mol. Its IUPAC name is 2-tert-butyl-4,5-dimethyl-1H-benzimidazole;2-tert-butyl-5,6-dimethyl-1H-benzimidazole;1-methyl-2-propan-2-ylbenzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-quinolin-4-one.

Molecular Properties

• Compound Name: 2-tert-butyl-4,5-dimethyl-1H-benzimidazole;2-tert-butyl-5,6-dimethyl-1H-benzimidazole;1-methyl-2-propan-2-ylbenzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-quinolin-4-one
• PubChem CID: 158079081
• Molecular Formula: C₆₉H₈₇N₁₁O₂
• Molecular Weight: 1102.53 g/mol
• Exact Mass: 1101.70
• IUPAC Name: 2-tert-butyl-4,5-dimethyl-1H-benzimidazole;2-tert-butyl-5,6-dimethyl-1H-benzimidazole;1-methyl-2-propan-2-ylbenzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-quinolin-4-one
• SMILES: CC(C)c1cc(=O)c2ccccc2[nH]1.CC(C)c1nc2ccccc2n1C.CC(C)c1nc2ccccc2o1.Cc1cc2nc(C(C)(C)C)[nH]c2cc1C.Cc1ccc2[nH]c(C(C)(C)C)nc2c1C.Cc1cnc2nc(C(C)C)[nH]c2c1
• InChI: InChI=1S/2C13H18N2.C12H13NO.C11H14N2.C10H13N3.C10H11NO/c1-8-6-10-11(7-9(8)2)15-12(14-10)13(3,4)5;1-8-6-7-10-11(9(8)2)15-12(14-10)13(3,4)5;1-8(2)11-7-12(14)9-5-3-4-6-10(9)13-11;1-8(2)11-12-9-6-4-5-7-10(9)13(11)3;1-6(2)9-12-8-4-7(3)5-11-10(8)13-9;1-7(2)10-11-8-5-3-4-6-9(8)12-10/h2*6-7H,1-5H3,(H,14,15);3-8H,1-2H3,(H,13,14);4-8H,1-3H3;4-6H,1-3H3,(H,11,12,13);3-7H,1-2H3
• InChIKey: FMSOSMGMMJBAAO-UHFFFAOYSA-N
• XLogP: 17.64
• TPSA: 175.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1102.53
LogP ≤ 5	17.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4,5-dimethyl-1H-benzimidazole;2-tert-butyl-5,6-dimethyl-1H-benzimidazole;1-methyl-2-propan-2-ylbenzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-quinolin-4-one?

The IUPAC name of 2-tert-butyl-4,5-dimethyl-1H-benzimidazole;2-tert-butyl-5,6-dimethyl-1H-benzimidazole;1-methyl-2-propan-2-ylbenzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-quinolin-4-one (CID 158079081) is 2-tert-butyl-4,5-dimethyl-1H-benzimidazole;2-tert-butyl-5,6-dimethyl-1H-benzimidazole;1-methyl-2-propan-2-ylbenzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-quinolin-4-one.

What is the SMILES notation for 2-tert-butyl-4,5-dimethyl-1H-benzimidazole;2-tert-butyl-5,6-dimethyl-1H-benzimidazole;1-methyl-2-propan-2-ylbenzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-quinolin-4-one?

The canonical SMILES for 2-tert-butyl-4,5-dimethyl-1H-benzimidazole;2-tert-butyl-5,6-dimethyl-1H-benzimidazole;1-methyl-2-propan-2-ylbenzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-quinolin-4-one is CC(C)c1cc(=O)c2ccccc2[nH]1.CC(C)c1nc2ccccc2n1C.CC(C)c1nc2ccccc2o1.Cc1cc2nc(C(C)(C)C)[nH]c2cc1C.Cc1ccc2[nH]c(C(C)(C)C)nc2c1C.Cc1cnc2nc(C(C)C)[nH]c2c1.

What is the InChIKey of 2-tert-butyl-4,5-dimethyl-1H-benzimidazole;2-tert-butyl-5,6-dimethyl-1H-benzimidazole;1-methyl-2-propan-2-ylbenzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-quinolin-4-one?

The InChIKey is FMSOSMGMMJBAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H18N2.C12H13NO.C11H14N2.C10H13N3.C10H11NO/c1-8-6-10-11(7-9(8)2)15-12(14-10)13(3,4)5;1-8-6-7-10-11(9(8)2)15-12(14-10)13(3,4)5;1-8(2)11-7-12(14)9-5-3-4-6-10(9)13-11;1-8(2)11-12-9-6-4-5-7-10(9)13(11)3;1-6(2)9-12-8-4-7(3)5-11-10(8)13-9;1-7(2)10-11-8-5-3-4-6-9(8)12-10/h2*6-7H,1-5H3,(H,14,15);3-8H,1-2H3,(H,13,14);4-8H,1-3H3;4-6H,1-3H3,(H,11,12,13);3-7H,1-2H3.

What are the key properties of 2-tert-butyl-4,5-dimethyl-1H-benzimidazole;2-tert-butyl-5,6-dimethyl-1H-benzimidazole;1-methyl-2-propan-2-ylbenzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-quinolin-4-one?

2-tert-butyl-4,5-dimethyl-1H-benzimidazole;2-tert-butyl-5,6-dimethyl-1H-benzimidazole;1-methyl-2-propan-2-ylbenzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-quinolin-4-one has a molecular weight of 1102.53 g/mol, XLogP of 17.64, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4,5-dimethyl-1H-benzimidazole;2-tert-butyl-5,6-dimethyl-1H-benzimidazole;1-methyl-2-propan-2-ylbenzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-1H-quinolin-4-one is sourced from PubChem (CID 158079081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158079081 — identifiers, structure, computed properties (public domain)

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