1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,4-dione

C24H28N2O4 — CID 26797104

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,4-dione
SMILESCc1cccc(N2CCN(C(=O)CCC(=O)c3ccc4c(c3)OCCO4)CC2)c1C
InChIInChI=1S/C24H28N2O4/c1-17-4-3-5-20(18(17)2)25-10-12-26(13-11-25)24(28)9-7-21(27)19-6-8-22-23(16-19)30-15-14-29-22/h3-6,8,16H,7,9-15H2,1-2H3
InChIKeyRKUZKRLEJIQJKZ-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.39
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,4-dione

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,4-dione (PubChem CID 26797104) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,4-dione
PubChem CID26797104
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,4-dione
SMILESCc1cccc(N2CCN(C(=O)CCC(=O)c3ccc4c(c3)OCCO4)CC2)c1C
InChIInChI=1S/C24H28N2O4/c1-17-4-3-5-20(18(17)2)25-10-12-26(13-11-25)24(28)9-7-21(27)19-6-8-22-23(16-19)30-15-14-29-22/h3-6,8,16H,7,9-15H2,1-2H3
InChIKeyRKUZKRLEJIQJKZ-UHFFFAOYSA-N
XLogP3.39
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,4-dione 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-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione
CID 27259279
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 7494515
1-(4-acetylpiperazin-1-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pentane-1,5-dione
CID 110344524
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenylpiperazin-1-yl)pentane-1,5-dione
CID 110344553
1-[4-(cyclopropylmethyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 128945541
5-bromo-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentan-1-one
CID 67721117
2-(1,3-benzodioxol-5-yloxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 17310271
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile
CID 4188285
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 110688452
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 55359731
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione
CID 90354493
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]acetamide
CID 2511652

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,4-dione (CID 26797104) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,4-dione is Cc1cccc(N2CCN(C(=O)CCC(=O)c3ccc4c(c3)OCCO4)CC2)c1C.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,4-dione?
The InChIKey is RKUZKRLEJIQJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-17-4-3-5-20(18(17)2)25-10-12-26(13-11-25)24(28)9-7-21(27)19-6-8-22-23(16-19)30-15-14-29-22/h3-6,8,16H,7,9-15H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,4-dione?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,4-dione has a molecular weight of 408.50 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 26797104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).