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

C29H30FN5O4 — CID 3195358

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

2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide (PubChem CID 3195358) has the molecular formula C29H30FN5O4 and a molecular weight of 531.59 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
• PubChem CID: 3195358
• Molecular Formula: C29H30FN5O4
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.23
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
• SMILES: CC(C)CCNC(=O)C(c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C29H30FN5O4/c1-19(2)13-14-31-29(37)28(20-7-9-21(30)10-8-20)35(22-11-12-25-26(17-22)39-16-15-38-25)27(36)18-34-24-6-4-3-5-23(24)32-33-34/h3-12,17,19,28H,13-16,18H2,1-2H3,(H,31,37)
• InChIKey: VBLJTVZMYHILAF-UHFFFAOYSA-N
• XLogP: 4.28
• 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	531.59
LogP ≤ 5	4.28
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]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide (CID 3195358) is 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide.

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

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide is CC(C)CCNC(=O)C(c1ccc(F)cc1)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]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide?

The InChIKey is VBLJTVZMYHILAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O4/c1-19(2)13-14-31-29(37)28(20-7-9-21(30)10-8-20)35(22-11-12-25-26(17-22)39-16-15-38-25)27(36)18-34-24-6-4-3-5-23(24)32-33-34/h3-12,17,19,28H,13-16,18H2,1-2H3,(H,31,37).

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

2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide has a molecular weight of 531.59 g/mol, XLogP of 4.28, 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]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 3195358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).