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

C28H32N6O4 — CID 3195951

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

2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide (PubChem CID 3195951) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide.

Molecular Properties

• Compound Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
• PubChem CID: 3195951
• Molecular Formula: C28H32N6O4
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.25
• IUPAC Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
• SMILES: CCC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C28H32N6O4/c1-6-28(2,3)30-27(36)26(19-10-9-15-29-17-19)34(20-13-14-23(37-4)24(16-20)38-5)25(35)18-33-22-12-8-7-11-21(22)31-32-33/h7-17,26H,6,18H2,1-5H3,(H,30,36)
• InChIKey: AVMZZMZEDMCOPQ-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide?

The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide (CID 3195951) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide.

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

The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide is CCC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)c(OC)c1.

What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide?

The InChIKey is AVMZZMZEDMCOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4/c1-6-28(2,3)30-27(36)26(19-10-9-15-29-17-19)34(20-13-14-23(37-4)24(16-20)38-5)25(35)18-33-22-12-8-7-11-21(22)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-dimethoxyanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide?

2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide has a molecular weight of 516.60 g/mol, XLogP of 3.92, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide is sourced from PubChem (CID 3195951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).