2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide

C28H39N5O5 — CID 3198069

About 2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide (PubChem CID 3198069) has the molecular formula C28H39N5O5 and a molecular weight of 525.65 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
• PubChem CID: 3198069
• Molecular Formula: C28H39N5O5
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.30
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
• SMILES: CCOCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NC(C)(C)C)c1ccc(OCC)c(OC)c1
• InChI: InChI=1S/C28H39N5O5/c1-7-37-17-11-16-32(25(34)19-33-22-13-10-9-12-21(22)30-31-33)26(27(35)29-28(3,4)5)20-14-15-23(38-8-2)24(18-20)36-6/h9-10,12-15,18,26H,7-8,11,16-17,19H2,1-6H3,(H,29,35)
• InChIKey: QFHFAPUJEVNTSM-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide (CID 3198069) is 2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide?

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide is CCOCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NC(C)(C)C)c1ccc(OCC)c(OC)c1.

What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide?

The InChIKey is QFHFAPUJEVNTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O5/c1-7-37-17-11-16-32(25(34)19-33-22-13-10-9-12-21(22)30-31-33)26(27(35)29-28(3,4)5)20-14-15-23(38-8-2)24(18-20)36-6/h9-10,12-15,18,26H,7-8,11,16-17,19H2,1-6H3,(H,29,35).

What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide?

2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide has a molecular weight of 525.65 g/mol, XLogP of 3.75, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide is sourced from PubChem (CID 3198069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).