2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide

C28H32N6O3 — CID 3198529

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide (PubChem CID 3198529) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide.

Molecular Properties

• Compound Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide
• PubChem CID: 3198529
• Molecular Formula: C28H32N6O3
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.25
• IUPAC Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide
• SMILES: COc1ccc(C)cc1N(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCC(C)C)c1cccnc1
• InChI: InChI=1S/C28H32N6O3/c1-19(2)13-15-30-28(36)27(21-8-7-14-29-17-21)34(24-16-20(3)11-12-25(24)37-4)26(35)18-33-23-10-6-5-9-22(23)31-32-33/h5-12,14,16-17,19,27H,13,15,18H2,1-4H3,(H,30,36)
• InChIKey: SSYPAAJNWJJVLH-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide?

The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide (CID 3198529) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide.

What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide?

The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide is COc1ccc(C)cc1N(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCC(C)C)c1cccnc1.

What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide?

The InChIKey is SSYPAAJNWJJVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-19(2)13-15-30-28(36)27(21-8-7-14-29-17-21)34(24-16-20(3)11-12-25(24)37-4)26(35)18-33-23-10-6-5-9-22(23)31-32-33/h5-12,14,16-17,19,27H,13,15,18H2,1-4H3,(H,30,36).

What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide?

2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide has a molecular weight of 500.60 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide is sourced from PubChem (CID 3198529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).