1-[4-[4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazin-1-yl]phenyl]ethanone

C25H32N2O2 — CID 59485021

IUPAC1-[4-[4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(c3c(C)c(C)c4c(c3C)CC(C)(C)O4)CC2)cc1
InChIInChI=1S/C25H32N2O2/c1-16-17(2)24-22(15-25(5,6)29-24)18(3)23(16)27-13-11-26(12-14-27)21-9-7-20(8-10-21)19(4)28/h7-10H,11-15H2,1-6H3
InChIKeyVXMVVYWBIBPCBY-UHFFFAOYSA-N
MW392.54 g/mol
LogP4.85
Rot. Bonds3

About 1-[4-[4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazin-1-yl]phenyl]ethanone

1-[4-[4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazin-1-yl]phenyl]ethanone (PubChem CID 59485021) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is 1-[4-[4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazin-1-yl]phenyl]ethanone
PubChem CID59485021
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Name1-[4-[4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(c3c(C)c(C)c4c(c3C)CC(C)(C)O4)CC2)cc1
InChIInChI=1S/C25H32N2O2/c1-16-17(2)24-22(15-25(5,6)29-24)18(3)23(16)27-13-11-26(12-14-27)21-9-7-20(8-10-21)19(4)28/h7-10H,11-15H2,1-6H3
InChIKeyVXMVVYWBIBPCBY-UHFFFAOYSA-N
XLogP4.85
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazin-1-yl]phenyl]ethanone (CID 59485021) is 1-[4-[4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(c3c(C)c(C)c4c(c3C)CC(C)(C)O4)CC2)cc1.
What is the InChIKey of 1-[4-[4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazin-1-yl]phenyl]ethanone?
The InChIKey is VXMVVYWBIBPCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2/c1-16-17(2)24-22(15-25(5,6)29-24)18(3)23(16)27-13-11-26(12-14-27)21-9-7-20(8-10-21)19(4)28/h7-10H,11-15H2,1-6H3.
What are the key properties of 1-[4-[4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazin-1-yl]phenyl]ethanone?
1-[4-[4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazin-1-yl]phenyl]ethanone has a molecular weight of 392.54 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 59485021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).