3-(1H-benzimidazol-2-yl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propan-1-one

C24H25N3O4 — CID 17493370

About 3-(1H-benzimidazol-2-yl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propan-1-one

3-(1H-benzimidazol-2-yl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propan-1-one (PubChem CID 17493370) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(1H-benzimidazol-2-yl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propan-1-one
• PubChem CID: 17493370
• Molecular Formula: C24H25N3O4
• Molecular Weight: 419.48 g/mol
• Exact Mass: 419.18
• IUPAC Name: 3-(1H-benzimidazol-2-yl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propan-1-one
• SMILES: O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)CCc2nc3ccccc3[nH]2)CC1
• InChI: InChI=1S/C24H25N3O4/c28-23(8-7-22-25-18-3-1-2-4-19(18)26-22)27-11-9-16(10-12-27)24(29)17-5-6-20-21(15-17)31-14-13-30-20/h1-6,15-16H,7-14H2,(H,25,26)
• InChIKey: BGTWDMQLYRAVBE-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 84.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.48
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propan-1-one?

The IUPAC name of 3-(1H-benzimidazol-2-yl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propan-1-one (CID 17493370) is 3-(1H-benzimidazol-2-yl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-(1H-benzimidazol-2-yl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propan-1-one is O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)CCc2nc3ccccc3[nH]2)CC1.

What is the InChIKey of 3-(1H-benzimidazol-2-yl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propan-1-one?

The InChIKey is BGTWDMQLYRAVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c28-23(8-7-22-25-18-3-1-2-4-19(18)26-22)27-11-9-16(10-12-27)24(29)17-5-6-20-21(15-17)31-14-13-30-20/h1-6,15-16H,7-14H2,(H,25,26).

What are the key properties of 3-(1H-benzimidazol-2-yl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propan-1-one?

3-(1H-benzimidazol-2-yl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propan-1-one has a molecular weight of 419.48 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1H-benzimidazol-2-yl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 17493370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).