N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide

C26H32N4O4 — CID 40927625

About N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide (PubChem CID 40927625) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide
• PubChem CID: 40927625
• Molecular Formula: C26H32N4O4
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.24
• IUPAC Name: N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide
• SMILES: CC(C)[C@H](NC(=O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H32N4O4/c1-17(2)25(18-7-8-22-23(15-18)34-14-13-33-22)28-24(31)16-29-11-9-19(10-12-29)30-21-6-4-3-5-20(21)27-26(30)32/h3-8,15,17,19,25H,9-14,16H2,1-2H3,(H,27,32)(H,28,31)/t25-/m0/s1
• InChIKey: AATRGILUTSPGDD-VWLOTQADSA-N
• XLogP: 3.25
• TPSA: 88.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide?

The IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide (CID 40927625) is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide?

The canonical SMILES for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide is CC(C)[C@H](NC(=O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc2c(c1)OCCO2.

What is the InChIKey of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide?

The InChIKey is AATRGILUTSPGDD-VWLOTQADSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-17(2)25(18-7-8-22-23(15-18)34-14-13-33-22)28-24(31)16-29-11-9-19(10-12-29)30-21-6-4-3-5-20(21)27-26(30)32/h3-8,15,17,19,25H,9-14,16H2,1-2H3,(H,27,32)(H,28,31)/t25-/m0/s1.

What are the key properties of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide?

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide has a molecular weight of 464.57 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide is sourced from PubChem (CID 40927625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).