2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide

C30H35N5O5 — CID 3198115

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide (PubChem CID 3198115) has the molecular formula C30H35N5O5 and a molecular weight of 545.64 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide
• PubChem CID: 3198115
• Molecular Formula: C30H35N5O5
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.26
• IUPAC Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide
• SMILES: CCOc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2cccc(OC)c2OC)cc1
• InChI: InChI=1S/C30H35N5O5/c1-7-40-21-17-15-20(16-18-21)35(26(36)19-34-24-13-9-8-12-23(24)32-33-34)27(29(37)31-30(2,3)4)22-11-10-14-25(38-5)28(22)39-6/h8-18,27H,7,19H2,1-6H3,(H,31,37)
• InChIKey: PUAXKLQHQHOOPL-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide (CID 3198115) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide.

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

The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide is CCOc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2cccc(OC)c2OC)cc1.

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

The InChIKey is PUAXKLQHQHOOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O5/c1-7-40-21-17-15-20(16-18-21)35(26(36)19-34-24-13-9-8-12-23(24)32-33-34)27(29(37)31-30(2,3)4)22-11-10-14-25(38-5)28(22)39-6/h8-18,27H,7,19H2,1-6H3,(H,31,37).

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

2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide has a molecular weight of 545.64 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide is sourced from PubChem (CID 3198115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).