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

C27H30N6O2 — CID 3195960

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

2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide (PubChem CID 3195960) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide.

Molecular Properties

• Compound Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
• PubChem CID: 3195960
• Molecular Formula: C27H30N6O2
• Molecular Weight: 470.58 g/mol
• Exact Mass: 470.24
• IUPAC Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
• SMILES: CCC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1
• InChI: InChI=1S/C27H30N6O2/c1-5-27(3,4)29-26(35)25(20-9-8-16-28-17-20)33(21-14-12-19(2)13-15-21)24(34)18-32-23-11-7-6-10-22(23)30-31-32/h6-17,25H,5,18H2,1-4H3,(H,29,35)
• InChIKey: WESNYQNNGQAAQD-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.58
LogP ≤ 5	4.21
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]-4-methylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide?

The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide (CID 3195960) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide.

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

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

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

The InChIKey is WESNYQNNGQAAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-5-27(3,4)29-26(35)25(20-9-8-16-28-17-20)33(21-14-12-19(2)13-15-21)24(34)18-32-23-11-7-6-10-22(23)30-31-32/h6-17,25H,5,18H2,1-4H3,(H,29,35).

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

2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide has a molecular weight of 470.58 g/mol, XLogP of 4.21, 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]-4-methylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide is sourced from PubChem (CID 3195960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).