4-(benzotriazol-1-ylmethyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide

C26H26N4O3 — CID 40988460

About 4-(benzotriazol-1-ylmethyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide

4-(benzotriazol-1-ylmethyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide (PubChem CID 40988460) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-(benzotriazol-1-ylmethyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide.

Molecular Properties

• Compound Name: 4-(benzotriazol-1-ylmethyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
• PubChem CID: 40988460
• Molecular Formula: C26H26N4O3
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.20
• IUPAC Name: 4-(benzotriazol-1-ylmethyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
• SMILES: CC(C)[C@@H](NC(=O)c1ccc(Cn2nnc3ccccc32)cc1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H26N4O3/c1-17(2)25(20-11-12-23-24(15-20)33-14-13-32-23)27-26(31)19-9-7-18(8-10-19)16-30-22-6-4-3-5-21(22)28-29-30/h3-12,15,17,25H,13-14,16H2,1-2H3,(H,27,31)/t25-/m1/s1
• InChIKey: BEZUPPWRYCUJAC-RUZDIDTESA-N
• XLogP: 4.38
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-ylmethyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide?

The IUPAC name of 4-(benzotriazol-1-ylmethyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide (CID 40988460) is 4-(benzotriazol-1-ylmethyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide.

What is the SMILES notation for 4-(benzotriazol-1-ylmethyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide?

The canonical SMILES for 4-(benzotriazol-1-ylmethyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide is CC(C)[C@@H](NC(=O)c1ccc(Cn2nnc3ccccc32)cc1)c1ccc2c(c1)OCCO2.

What is the InChIKey of 4-(benzotriazol-1-ylmethyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide?

The InChIKey is BEZUPPWRYCUJAC-RUZDIDTESA-N. The full InChI is InChI=1S/C26H26N4O3/c1-17(2)25(20-11-12-23-24(15-20)33-14-13-32-23)27-26(31)19-9-7-18(8-10-19)16-30-22-6-4-3-5-21(22)28-29-30/h3-12,15,17,25H,13-14,16H2,1-2H3,(H,27,31)/t25-/m1/s1.

What are the key properties of 4-(benzotriazol-1-ylmethyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide?

4-(benzotriazol-1-ylmethyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide has a molecular weight of 442.52 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzotriazol-1-ylmethyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide is sourced from PubChem (CID 40988460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).