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

C32H32N6O3 — CID 3198941

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

2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide (PubChem CID 3198941) has the molecular formula C32H32N6O3 and a molecular weight of 548.65 g/mol. Its IUPAC name is 2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide.

Molecular Properties

• Compound Name: 2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide
• PubChem CID: 3198941
• Molecular Formula: C32H32N6O3
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.25
• IUPAC Name: 2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide
• SMILES: CCC(C)(C)NC(=O)C(c1ccc2ncccc2c1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C(C)=O)c1
• InChI: InChI=1S/C32H32N6O3/c1-5-32(3,4)34-31(41)30(24-15-16-26-23(18-24)11-9-17-33-26)38(25-12-8-10-22(19-25)21(2)39)29(40)20-37-28-14-7-6-13-27(28)35-36-37/h6-19,30H,5,20H2,1-4H3,(H,34,41)
• InChIKey: UIXJDSQUZMZOFF-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 110.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide (CID 3198941) is 2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide.

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

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

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

The InChIKey is UIXJDSQUZMZOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O3/c1-5-32(3,4)34-31(41)30(24-15-16-26-23(18-24)11-9-17-33-26)38(25-12-8-10-22(19-25)21(2)39)29(40)20-37-28-14-7-6-13-27(28)35-36-37/h6-19,30H,5,20H2,1-4H3,(H,34,41).

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

2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide has a molecular weight of 548.65 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methylbutan-2-yl)-2-quinolin-6-ylacetamide is sourced from PubChem (CID 3198941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).