2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide

C31H37N5O4 — CID 3196126

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide (PubChem CID 3196126) has the molecular formula C31H37N5O4 and a molecular weight of 543.67 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
• PubChem CID: 3196126
• Molecular Formula: C31H37N5O4
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.28
• IUPAC Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
• SMILES: CCc1ccccc1N(C(=O)Cn1nnc2ccccc21)C(C(=O)NC(C)(C)CC)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C31H37N5O4/c1-7-21-13-9-11-15-24(21)36(28(37)20-35-25-16-12-10-14-23(25)33-34-35)29(30(38)32-31(3,4)8-2)22-17-18-26(39-5)27(19-22)40-6/h9-19,29H,7-8,20H2,1-6H3,(H,32,38)
• InChIKey: VCIJPNKXGUFSCF-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?

The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide (CID 3196126) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide.

What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?

The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide is CCc1ccccc1N(C(=O)Cn1nnc2ccccc21)C(C(=O)NC(C)(C)CC)c1ccc(OC)c(OC)c1.

What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?

The InChIKey is VCIJPNKXGUFSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O4/c1-7-21-13-9-11-15-24(21)36(28(37)20-35-25-16-12-10-14-23(25)33-34-35)29(30(38)32-31(3,4)8-2)22-17-18-26(39-5)27(19-22)40-6/h9-19,29H,7-8,20H2,1-6H3,(H,32,38).

What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?

2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide has a molecular weight of 543.67 g/mol, XLogP of 5.09, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide is sourced from PubChem (CID 3196126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).