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

C32H34N6O2 — CID 3198948

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

2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide (PubChem CID 3198948) has the molecular formula C32H34N6O2 and a molecular weight of 534.66 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide.

Molecular Properties

• Compound Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide
• PubChem CID: 3198948
• Molecular Formula: C32H34N6O2
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.27
• IUPAC Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide
• SMILES: CCC(C)(C)NC(=O)C(c1ccc2ncccc2c1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1C
• InChI: InChI=1S/C32H34N6O2/c1-6-32(4,5)34-31(40)30(24-16-17-25-23(19-24)12-10-18-33-25)38(27-15-9-11-21(2)22(27)3)29(39)20-37-28-14-8-7-13-26(28)35-36-37/h7-19,30H,6,20H2,1-5H3,(H,34,40)
• InChIKey: QIZXLRSOIFTYTE-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	5.68
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]-2,3-dimethylanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide?

The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide (CID 3198948) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide.

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

The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide is CCC(C)(C)NC(=O)C(c1ccc2ncccc2c1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1C.

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

The InChIKey is QIZXLRSOIFTYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O2/c1-6-32(4,5)34-31(40)30(24-16-17-25-23(19-24)12-10-18-33-25)38(27-15-9-11-21(2)22(27)3)29(39)20-37-28-14-8-7-13-26(28)35-36-37/h7-19,30H,6,20H2,1-5H3,(H,34,40).

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

2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide has a molecular weight of 534.66 g/mol, XLogP of 5.68, 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]-2,3-dimethylanilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide is sourced from PubChem (CID 3198948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).