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

C28H30N6O3 — CID 3195945

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

2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide (PubChem CID 3195945) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide.

Molecular Properties

• Compound Name: 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
• PubChem CID: 3195945
• Molecular Formula: C28H30N6O3
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.24
• IUPAC Name: 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
• SMILES: CCC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(C)=O)cc1
• InChI: InChI=1S/C28H30N6O3/c1-5-28(3,4)30-27(37)26(21-9-8-16-29-17-21)34(22-14-12-20(13-15-22)19(2)35)25(36)18-33-24-11-7-6-10-23(24)31-32-33/h6-17,26H,5,18H2,1-4H3,(H,30,37)
• InChIKey: UWJFHJPCUUGURZ-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 110.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide (CID 3195945) is 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide.

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

The canonical SMILES for 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide is CCC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(C)=O)cc1.

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

The InChIKey is UWJFHJPCUUGURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-5-28(3,4)30-27(37)26(21-9-8-16-29-17-21)34(22-14-12-20(13-15-22)19(2)35)25(36)18-33-24-11-7-6-10-23(24)31-32-33/h6-17,26H,5,18H2,1-4H3,(H,30,37).

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

2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide has a molecular weight of 498.59 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide is sourced from PubChem (CID 3195945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).