2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)ethanone

C26H30N4O2 — CID 17417230

About 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)ethanone

2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)ethanone (PubChem CID 17417230) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)ethanone
• PubChem CID: 17417230
• Molecular Formula: C26H30N4O2
• Molecular Weight: 430.55 g/mol
• Exact Mass: 430.24
• IUPAC Name: 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)ethanone
• SMILES: Cc1cc(C(=O)CN2CCN(Cc3ccc4c(c3)CCO4)CC2)c(C)n1-c1ccccn1
• InChI: InChI=1S/C26H30N4O2/c1-19-15-23(20(2)30(19)26-5-3-4-9-27-26)24(31)18-29-12-10-28(11-13-29)17-21-6-7-25-22(16-21)8-14-32-25/h3-7,9,15-16H,8,10-14,17-18H2,1-2H3
• InChIKey: RWFVDONALPHBFT-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 50.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.55
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)ethanone?

The IUPAC name of 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)ethanone (CID 17417230) is 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)ethanone.

What is the SMILES notation for 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)ethanone?

The canonical SMILES for 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)ethanone is Cc1cc(C(=O)CN2CCN(Cc3ccc4c(c3)CCO4)CC2)c(C)n1-c1ccccn1.

What is the InChIKey of 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)ethanone?

The InChIKey is RWFVDONALPHBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-19-15-23(20(2)30(19)26-5-3-4-9-27-26)24(31)18-29-12-10-28(11-13-29)17-21-6-7-25-22(16-21)8-14-32-25/h3-7,9,15-16H,8,10-14,17-18H2,1-2H3.

What are the key properties of 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)ethanone?

2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)ethanone has a molecular weight of 430.55 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)ethanone is sourced from PubChem (CID 17417230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).