3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one

C21H22N4O4 — CID 113195201

About 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one

3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one (PubChem CID 113195201) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
• PubChem CID: 113195201
• Molecular Formula: C21H22N4O4
• Molecular Weight: 394.43 g/mol
• Exact Mass: 394.16
• IUPAC Name: 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
• SMILES: O=C(Cn1c(=O)[nH]c2ccccc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C21H22N4O4/c26-20(13-25-17-4-2-1-3-16(17)22-21(25)27)24-9-7-23(8-10-24)12-15-5-6-18-19(11-15)29-14-28-18/h1-6,11H,7-10,12-14H2,(H,22,27)
• InChIKey: GNUGVHPTIRPBOR-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 79.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.43
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one?

The IUPAC name of 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one (CID 113195201) is 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one.

What is the SMILES notation for 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one?

The canonical SMILES for 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one is O=C(Cn1c(=O)[nH]c2ccccc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one?

The InChIKey is GNUGVHPTIRPBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c26-20(13-25-17-4-2-1-3-16(17)22-21(25)27)24-9-7-23(8-10-24)12-15-5-6-18-19(11-15)29-14-28-18/h1-6,11H,7-10,12-14H2,(H,22,27).

What are the key properties of 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one?

3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one has a molecular weight of 394.43 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 113195201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).