2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-cyclopentyl-2-(2,3-dimethoxyphenyl)acetamide

C28H37N5O5 — CID 3198266

About 2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-cyclopentyl-2-(2,3-dimethoxyphenyl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-cyclopentyl-2-(2,3-dimethoxyphenyl)acetamide (PubChem CID 3198266) has the molecular formula C28H37N5O5 and a molecular weight of 523.63 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-cyclopentyl-2-(2,3-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-cyclopentyl-2-(2,3-dimethoxyphenyl)acetamide
• PubChem CID: 3198266
• Molecular Formula: C28H37N5O5
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.28
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-cyclopentyl-2-(2,3-dimethoxyphenyl)acetamide
• SMILES: CCOCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NC1CCCC1)c1cccc(OC)c1OC
• InChI: InChI=1S/C28H37N5O5/c1-4-38-18-10-17-32(25(34)19-33-23-15-8-7-14-22(23)30-31-33)26(28(35)29-20-11-5-6-12-20)21-13-9-16-24(36-2)27(21)37-3/h7-9,13-16,20,26H,4-6,10-12,17-19H2,1-3H3,(H,29,35)
• InChIKey: ZLEUHTTYJAGVME-UHFFFAOYSA-N
• XLogP: 3.50
• 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	523.63
LogP ≤ 5	3.50
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-cyclopentyl-2-(2,3-dimethoxyphenyl)acetamide?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-cyclopentyl-2-(2,3-dimethoxyphenyl)acetamide (CID 3198266) is 2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-cyclopentyl-2-(2,3-dimethoxyphenyl)acetamide.

What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-cyclopentyl-2-(2,3-dimethoxyphenyl)acetamide?

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-cyclopentyl-2-(2,3-dimethoxyphenyl)acetamide is CCOCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NC1CCCC1)c1cccc(OC)c1OC.

What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-cyclopentyl-2-(2,3-dimethoxyphenyl)acetamide?

The InChIKey is ZLEUHTTYJAGVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O5/c1-4-38-18-10-17-32(25(34)19-33-23-15-8-7-14-22(23)30-31-33)26(28(35)29-20-11-5-6-12-20)21-13-9-16-24(36-2)27(21)37-3/h7-9,13-16,20,26H,4-6,10-12,17-19H2,1-3H3,(H,29,35).

What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-cyclopentyl-2-(2,3-dimethoxyphenyl)acetamide?

2-[[2-(benzotriazol-1-yl)acetyl]-(3-ethoxypropyl)amino]-N-cyclopentyl-2-(2,3-dimethoxyphenyl)acetamide has a molecular weight of 523.63 g/mol, XLogP of 3.50, 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-cyclopentyl-2-(2,3-dimethoxyphenyl)acetamide is sourced from PubChem (CID 3198266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).