1-(4-benzylpiperazin-4-ium-1-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone

C23H29N2O3+ — CID 8551288

IUPAC1-(4-benzylpiperazin-4-ium-1-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone
SMILESCC1(C)Cc2cccc(OCC(=O)N3CC[NH+](Cc4ccccc4)CC3)c2O1
InChIInChI=1S/C23H28N2O3/c1-23(2)15-19-9-6-10-20(22(19)28-23)27-17-21(26)25-13-11-24(12-14-25)16-18-7-4-3-5-8-18/h3-10H,11-17H2,1-2H3/p+1
InChIKeyFDGRYQDCUJOALN-UHFFFAOYSA-O
MW381.50 g/mol
LogP1.71
Rot. Bonds5

About 1-(4-benzylpiperazin-4-ium-1-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone

1-(4-benzylpiperazin-4-ium-1-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone (PubChem CID 8551288) has the molecular formula C23H29N2O3+ and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-4-ium-1-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-4-ium-1-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone
PubChem CID8551288
Molecular FormulaC23H29N2O3+
Molecular Weight381.50 g/mol
Exact Mass381.22
IUPAC Name1-(4-benzylpiperazin-4-ium-1-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone
SMILESCC1(C)Cc2cccc(OCC(=O)N3CC[NH+](Cc4ccccc4)CC3)c2O1
InChIInChI=1S/C23H28N2O3/c1-23(2)15-19-9-6-10-20(22(19)28-23)27-17-21(26)25-13-11-24(12-14-25)16-18-7-4-3-5-8-18/h3-10H,11-17H2,1-2H3/p+1
InChIKeyFDGRYQDCUJOALN-UHFFFAOYSA-O
XLogP1.71
TPSA43.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-benzylpiperazin-4-ium-1-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55833891
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethanone
CID 4779705
2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-phenylacetonitrile
CID 112800709
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 8551244
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(triazol-2-yl)piperidin-1-yl]ethanone
CID 121164847
(2-morpholin-4-yl-2-oxoethyl) 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 7855749
(3S)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidine-3-carboxylic acid
CID 119174278
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(furan-2-yl)ethanone
CID 43412852
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]ethanone
CID 90533165
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(3-phenylpropyl)acetamide
CID 8551560
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 8551121
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(3-pyridin-2-yloxyazetidin-1-yl)ethanone
CID 122247016

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-4-ium-1-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone?
The IUPAC name of 1-(4-benzylpiperazin-4-ium-1-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone (CID 8551288) is 1-(4-benzylpiperazin-4-ium-1-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-4-ium-1-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone?
The canonical SMILES for 1-(4-benzylpiperazin-4-ium-1-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone is CC1(C)Cc2cccc(OCC(=O)N3CC[NH+](Cc4ccccc4)CC3)c2O1.
What is the InChIKey of 1-(4-benzylpiperazin-4-ium-1-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone?
The InChIKey is FDGRYQDCUJOALN-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H28N2O3/c1-23(2)15-19-9-6-10-20(22(19)28-23)27-17-21(26)25-13-11-24(12-14-25)16-18-7-4-3-5-8-18/h3-10H,11-17H2,1-2H3/p+1.
What are the key properties of 1-(4-benzylpiperazin-4-ium-1-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone?
1-(4-benzylpiperazin-4-ium-1-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone has a molecular weight of 381.50 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-4-ium-1-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone is sourced from PubChem (CID 8551288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).