1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenylpiperazin-1-yl)pentane-1,5-dione

C23H26N2O4 — CID 110344553

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenylpiperazin-1-yl)pentane-1,5-dione
SMILESO=C(CCCC(=O)N1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H26N2O4/c26-20(18-9-10-21-22(17-18)29-16-15-28-21)7-4-8-23(27)25-13-11-24(12-14-25)19-5-2-1-3-6-19/h1-3,5-6,9-10,17H,4,7-8,11-16H2
InChIKeyWCCOVQJCJAQRHI-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.16
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenylpiperazin-1-yl)pentane-1,5-dione

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenylpiperazin-1-yl)pentane-1,5-dione (PubChem CID 110344553) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenylpiperazin-1-yl)pentane-1,5-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenylpiperazin-1-yl)pentane-1,5-dione
PubChem CID110344553
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenylpiperazin-1-yl)pentane-1,5-dione
SMILESO=C(CCCC(=O)N1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H26N2O4/c26-20(18-9-10-21-22(17-18)29-16-15-28-21)7-4-8-23(27)25-13-11-24(12-14-25)19-5-2-1-3-6-19/h1-3,5-6,9-10,17H,4,7-8,11-16H2
InChIKeyWCCOVQJCJAQRHI-UHFFFAOYSA-N
XLogP3.16
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenylpiperazin-1-yl)pentane-1,5-dione with MolForge

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Related Compounds

1-(4-acetylpiperazin-1-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pentane-1,5-dione
CID 110344524
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,4-dione
CID 26797104
1-[4-(3-chlorophenyl)piperazin-1-yl]-5-phenylpentane-1,5-dione
CID 20969074
1-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazin-1-yl]pentan-1-one
CID 110368734
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
10-[25-(9-carboxynonanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-10-oxodecanoic acid
CID 14930644
1-[4-(cyclopropylmethyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 128945541
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1338039
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-phenylpentane-1,5-dione
CID 4167422
1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9483682

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenylpiperazin-1-yl)pentane-1,5-dione?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenylpiperazin-1-yl)pentane-1,5-dione (CID 110344553) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenylpiperazin-1-yl)pentane-1,5-dione.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenylpiperazin-1-yl)pentane-1,5-dione?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenylpiperazin-1-yl)pentane-1,5-dione is O=C(CCCC(=O)N1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenylpiperazin-1-yl)pentane-1,5-dione?
The InChIKey is WCCOVQJCJAQRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c26-20(18-9-10-21-22(17-18)29-16-15-28-21)7-4-8-23(27)25-13-11-24(12-14-25)19-5-2-1-3-6-19/h1-3,5-6,9-10,17H,4,7-8,11-16H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenylpiperazin-1-yl)pentane-1,5-dione?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenylpiperazin-1-yl)pentane-1,5-dione has a molecular weight of 394.47 g/mol, XLogP of 3.16, 6 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)-5-(4-phenylpiperazin-1-yl)pentane-1,5-dione is sourced from PubChem (CID 110344553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).