2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide

C30H35N5O3 — CID 3195501

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide (PubChem CID 3195501) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide
• PubChem CID: 3195501
• Molecular Formula: C30H35N5O3
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.27
• IUPAC Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide
• SMILES: CCOc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc(C)cc2C)cc1
• InChI: InChI=1S/C30H35N5O3/c1-7-38-23-15-13-22(14-16-23)28(29(37)31-30(4,5)6)35(25-17-12-20(2)18-21(25)3)27(36)19-34-26-11-9-8-10-24(26)32-33-34/h8-18,28H,7,19H2,1-6H3,(H,31,37)
• InChIKey: AUVCELBCIPFRIU-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	5.14
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]-2,4-dimethylanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide?

The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide (CID 3195501) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide.

What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide?

The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide is CCOc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc(C)cc2C)cc1.

What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide?

The InChIKey is AUVCELBCIPFRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-7-38-23-15-13-22(14-16-23)28(29(37)31-30(4,5)6)35(25-17-12-20(2)18-21(25)3)27(36)19-34-26-11-9-8-10-24(26)32-33-34/h8-18,28H,7,19H2,1-6H3,(H,31,37).

What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide?

2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide has a molecular weight of 513.64 g/mol, XLogP of 5.14, 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]-2,4-dimethylanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 3195501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).