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

C28H32N6O2 — CID 3195962

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

2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide (PubChem CID 3195962) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide.

Molecular Properties

• Compound Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
• PubChem CID: 3195962
• Molecular Formula: C28H32N6O2
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.26
• IUPAC Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
• SMILES: CCC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(C)c1
• InChI: InChI=1S/C28H32N6O2/c1-6-28(4,5)30-27(36)26(21-10-9-15-29-17-21)34(22-14-13-19(2)20(3)16-22)25(35)18-33-24-12-8-7-11-23(24)31-32-33/h7-17,26H,6,18H2,1-5H3,(H,30,36)
• InChIKey: KXKLLPYAIHMLLJ-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 93.01 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	484.60
LogP ≤ 5	4.52
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-pyridin-3-ylacetamide?

The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide (CID 3195962) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide.

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

The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide is CCC(C)(C)NC(=O)C(c1cccnc1)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-pyridin-3-ylacetamide?

The InChIKey is KXKLLPYAIHMLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-6-28(4,5)30-27(36)26(21-10-9-15-29-17-21)34(22-14-13-19(2)20(3)16-22)25(35)18-33-24-12-8-7-11-23(24)31-32-33/h7-17,26H,6,18H2,1-5H3,(H,30,36).

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

2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide has a molecular weight of 484.60 g/mol, XLogP of 4.52, 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-pyridin-3-ylacetamide is sourced from PubChem (CID 3195962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).