2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide

C31H32N6O2 — CID 3198945

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide (PubChem CID 3198945) has the molecular formula C31H32N6O2 and a molecular weight of 520.64 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide.

Molecular Properties

• Compound Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide
• PubChem CID: 3198945
• Molecular Formula: C31H32N6O2
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.26
• IUPAC Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide
• SMILES: CCC(C)(C)NC(=O)C(c1ccc2ncccc2c1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1
• InChI: InChI=1S/C31H32N6O2/c1-5-31(3,4)33-30(39)29(23-15-16-25-22(19-23)11-9-17-32-25)37(24-12-8-10-21(2)18-24)28(38)20-36-27-14-7-6-13-26(27)34-35-36/h6-19,29H,5,20H2,1-4H3,(H,33,39)
• InChIKey: HPOVMZKJEAXRTO-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.64
LogP ≤ 5	5.37
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-methylanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide?

The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide (CID 3198945) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide.

What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide?

The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide is CCC(C)(C)NC(=O)C(c1ccc2ncccc2c1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1.

What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide?

The InChIKey is HPOVMZKJEAXRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O2/c1-5-31(3,4)33-30(39)29(23-15-16-25-22(19-23)11-9-17-32-25)37(24-12-8-10-21(2)18-24)28(38)20-36-27-14-7-6-13-26(27)34-35-36/h6-19,29H,5,20H2,1-4H3,(H,33,39).

What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide?

2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide has a molecular weight of 520.64 g/mol, XLogP of 5.37, 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-methylanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide is sourced from PubChem (CID 3198945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).