2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(3-methylbutyl)-2-(2-methylphenyl)acetamide

C30H33N5O4 — CID 3198599

About 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(3-methylbutyl)-2-(2-methylphenyl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(3-methylbutyl)-2-(2-methylphenyl)acetamide (PubChem CID 3198599) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(3-methylbutyl)-2-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(3-methylbutyl)-2-(2-methylphenyl)acetamide
• PubChem CID: 3198599
• Molecular Formula: C30H33N5O4
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.25
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(3-methylbutyl)-2-(2-methylphenyl)acetamide
• SMILES: Cc1ccccc1C(C(=O)NCCC(C)C)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C30H33N5O4/c1-20(2)14-15-31-30(37)29(23-9-5-4-8-21(23)3)35(22-12-13-26-27(18-22)39-17-16-38-26)28(36)19-34-25-11-7-6-10-24(25)32-33-34/h4-13,18,20,29H,14-17,19H2,1-3H3,(H,31,37)
• InChIKey: WGDDOJKSVJAOBM-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(3-methylbutyl)-2-(2-methylphenyl)acetamide?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(3-methylbutyl)-2-(2-methylphenyl)acetamide (CID 3198599) is 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(3-methylbutyl)-2-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(3-methylbutyl)-2-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(3-methylbutyl)-2-(2-methylphenyl)acetamide is Cc1ccccc1C(C(=O)NCCC(C)C)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2.

What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(3-methylbutyl)-2-(2-methylphenyl)acetamide?

The InChIKey is WGDDOJKSVJAOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-20(2)14-15-31-30(37)29(23-9-5-4-8-21(23)3)35(22-12-13-26-27(18-22)39-17-16-38-26)28(36)19-34-25-11-7-6-10-24(25)32-33-34/h4-13,18,20,29H,14-17,19H2,1-3H3,(H,31,37).

What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(3-methylbutyl)-2-(2-methylphenyl)acetamide?

2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(3-methylbutyl)-2-(2-methylphenyl)acetamide has a molecular weight of 527.63 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(3-methylbutyl)-2-(2-methylphenyl)acetamide is sourced from PubChem (CID 3198599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).