2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide

C30H33N5O3 — CID 3191629

About 2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3191629) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide
• PubChem CID: 3191629
• Molecular Formula: C30H33N5O3
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.26
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide
• SMILES: Cc1ccc(C(C(=O)NCC2CCCO2)N(CCc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1
• InChI: InChI=1S/C30H33N5O3/c1-22-13-15-24(16-14-22)29(30(37)31-20-25-10-7-19-38-25)34(18-17-23-8-3-2-4-9-23)28(36)21-35-27-12-6-5-11-26(27)32-33-35/h2-6,8-9,11-16,25,29H,7,10,17-21H2,1H3,(H,31,37)
• InChIKey: ZBQOYXHYMLRYTO-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	3.85
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]-(2-phenylethyl)amino]-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide (CID 3191629) is 2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide?

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide is Cc1ccc(C(C(=O)NCC2CCCO2)N(CCc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1.

What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide?

The InChIKey is ZBQOYXHYMLRYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-22-13-15-24(16-14-22)29(30(37)31-20-25-10-7-19-38-25)34(18-17-23-8-3-2-4-9-23)28(36)21-35-27-12-6-5-11-26(27)32-33-35/h2-6,8-9,11-16,25,29H,7,10,17-21H2,1H3,(H,31,37).

What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide?

2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 511.63 g/mol, XLogP of 3.85, 10 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]-(2-phenylethyl)amino]-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3191629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).