2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide

C28H34N6O2 — CID 3198758

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide (PubChem CID 3198758) has the molecular formula C28H34N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide
• PubChem CID: 3198758
• Molecular Formula: C28H34N6O2
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.27
• IUPAC Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide
• SMILES: CCC(C)(C)NC(=O)C(c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(C)c1
• InChI: InChI=1S/C28H34N6O2/c1-7-28(4,5)29-27(36)26(24-13-10-16-32(24)6)34(21-15-14-19(2)20(3)17-21)25(35)18-33-23-12-9-8-11-22(23)30-31-33/h8-17,26H,7,18H2,1-6H3,(H,29,36)
• InChIKey: XYEJXCMBIHNKHH-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 85.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide?

The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide (CID 3198758) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide.

What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide?

The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide is CCC(C)(C)NC(=O)C(c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(C)c1.

What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide?

The InChIKey is XYEJXCMBIHNKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2/c1-7-28(4,5)29-27(36)26(24-13-10-16-32(24)6)34(21-15-14-19(2)20(3)17-21)25(35)18-33-23-12-9-8-11-22(23)30-31-33/h8-17,26H,7,18H2,1-6H3,(H,29,36).

What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide?

2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide has a molecular weight of 486.62 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide is sourced from PubChem (CID 3198758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).