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

C30H35N5O3 — CID 3228334

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

2-[[2-(benzotriazol-1-yl)acetyl]-(1-phenylethyl)amino]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide (PubChem CID 3228334) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(1-phenylethyl)amino]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(1-phenylethyl)amino]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide
• PubChem CID: 3228334
• Molecular Formula: C30H35N5O3
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.27
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(1-phenylethyl)amino]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide
• SMILES: CCOc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)C(C)c2ccccc2)cc1
• InChI: InChI=1S/C30H35N5O3/c1-6-38-24-18-16-23(17-19-24)28(29(37)31-30(3,4)5)35(21(2)22-12-8-7-9-13-22)27(36)20-34-26-15-11-10-14-25(26)32-33-34/h7-19,21,28H,6,20H2,1-5H3,(H,31,37)
• InChIKey: QTNIWMYBGGMLQK-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(1-phenylethyl)amino]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(1-phenylethyl)amino]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide (CID 3228334) is 2-[[2-(benzotriazol-1-yl)acetyl]-(1-phenylethyl)amino]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide.

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

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(1-phenylethyl)amino]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide is CCOc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)C(C)c2ccccc2)cc1.

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

The InChIKey is QTNIWMYBGGMLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-6-38-24-18-16-23(17-19-24)28(29(37)31-30(3,4)5)35(21(2)22-12-8-7-9-13-22)27(36)20-34-26-15-11-10-14-25(26)32-33-34/h7-19,21,28H,6,20H2,1-5H3,(H,31,37).

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

2-[[2-(benzotriazol-1-yl)acetyl]-(1-phenylethyl)amino]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide has a molecular weight of 513.64 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(benzotriazol-1-yl)acetyl]-(1-phenylethyl)amino]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 3228334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).